3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine

C56H73ClF4N8O8 — CID 172941653

IUPAC3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1.Cc1nc2n(c(=O)c1CCN1CCC(/C(=N/O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1.O/N=C(\c1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C28H36F2N4O4.C16H23ClN2O3.C12H14F2N2O/c1-18-21(28(35)34-12-4-5-24(27(34)31-18)38-25-6-2-3-16-37-25)11-15-33-13-9-19(10-14-33)26(32-36)22-8-7-20(29)17-23(22)30;1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3;13-14H,2-10H2,1H3;1-2,7-8,15,17H,3-6H2/b32-26-;;16-12-
InChIKeyRITRHNRJIXSZJQ-YCEQCQRPSA-N
MW1097.69 g/mol
LogP9.19
Rot. Bonds13

About 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine

3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine (PubChem CID 172941653) has the molecular formula C56H73ClF4N8O8 and a molecular weight of 1097.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine
PubChem CID172941653
Molecular FormulaC56H73ClF4N8O8
Molecular Weight1097.69 g/mol
Exact Mass1096.52
IUPAC Name3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1.Cc1nc2n(c(=O)c1CCN1CCC(/C(=N/O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1.O/N=C(\c1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C28H36F2N4O4.C16H23ClN2O3.C12H14F2N2O/c1-18-21(28(35)34-12-4-5-24(27(34)31-18)38-25-6-2-3-16-37-25)11-15-33-13-9-19(10-14-33)26(32-36)22-8-7-20(29)17-23(22)30;1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3;13-14H,2-10H2,1H3;1-2,7-8,15,17H,3-6H2/b32-26-;;16-12-
InChIKeyRITRHNRJIXSZJQ-YCEQCQRPSA-N
XLogP9.19
TPSA187.15 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.69
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 57571989
3-[2-[4-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 25183618

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine (CID 172941653) is 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine is Cc1nc2n(c(=O)c1CCCl)CCCC2OC1CCCCO1.Cc1nc2n(c(=O)c1CCN1CCC(/C(=N/O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1.O/N=C(\c1ccc(F)cc1F)C1CCNCC1.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine?
The InChIKey is RITRHNRJIXSZJQ-YCEQCQRPSA-N. The full InChI is InChI=1S/C28H36F2N4O4.C16H23ClN2O3.C12H14F2N2O/c1-18-21(28(35)34-12-4-5-24(27(34)31-18)38-25-6-2-3-16-37-25)11-15-33-13-9-19(10-14-33)26(32-36)22-8-7-20(29)17-23(22)30;1-11-12(7-8-17)16(20)19-9-4-5-13(15(19)18-11)22-14-6-2-3-10-21-14;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3;13-14H,2-10H2,1H3;1-2,7-8,15,17H,3-6H2/b32-26-;;16-12-.
What are the key properties of 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine?
3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine has a molecular weight of 1097.69 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine is sourced from PubChem (CID 172941653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).