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

C28H36F2N4O4 — CID 25183618

IUPAC3-[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
SMILESCc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1
InChIInChI=1S/C28H36F2N4O4/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/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3/b32-26+
InChIKeyOILJOVHJQUEYOF-HMZBKAONSA-N
MW530.62 g/mol
LogP4.34
Rot. Bonds7

About 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

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 (PubChem CID 25183618) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID25183618
Molecular FormulaC28H36F2N4O4
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name3-[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
SMILESCc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1
InChIInChI=1S/C28H36F2N4O4/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/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3/b32-26+
InChIKeyOILJOVHJQUEYOF-HMZBKAONSA-N
XLogP4.34
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3F)CC1)CCCC2OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is OILJOVHJQUEYOF-HMZBKAONSA-N. The full InChI is InChI=1S/C28H36F2N4O4/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/h7-8,17,19,24-25,36H,2-6,9-16H2,1H3/b32-26+.
What are the key properties of 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?
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 has a molecular weight of 530.62 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25183618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).