(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C45H60Cl3N9O7 — CID 172949739

IUPAC(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=O
InChIInChI=1S/C12H18N2O2.C11H14ClN3O2.C11H13ClN2O2.C11H15ClN2O/c1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h10,15H,3-7H2,1-2H3;17H,2-6H2,1H3;2-6H2,1H3;2-7H2,1H3/b;14-9-;;
InChIKeyGLFPXTHPLFEZFA-KTSILKGBSA-N
MW945.39 g/mol
LogP5.62
Rot. Bonds8

About (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 172949739) has the molecular formula C45H60Cl3N9O7 and a molecular weight of 945.39 g/mol. Its IUPAC name is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID172949739
Molecular FormulaC45H60Cl3N9O7
Molecular Weight945.39 g/mol
Exact Mass943.37
IUPAC Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=O
InChIInChI=1S/C12H18N2O2.C11H14ClN3O2.C11H13ClN2O2.C11H15ClN2O/c1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h10,15H,3-7H2,1-2H3;17H,2-6H2,1H3;2-6H2,1H3;2-7H2,1H3/b;14-9-;;
InChIKeyGLFPXTHPLFEZFA-KTSILKGBSA-N
XLogP5.62
TPSA209.45 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.39
LogP ≤ 55.62
H-Bond Donors ≤ 52
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 (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-(2-chloroethyl)-9-(hydroxymethylidene)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 159969668
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium
CID 172946016

Frequently Asked Questions

What is the IUPAC name of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 172949739) is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is CCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=O.
What is the InChIKey of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GLFPXTHPLFEZFA-KTSILKGBSA-N. The full InChI is InChI=1S/C12H18N2O2.C11H14ClN3O2.C11H13ClN2O2.C11H15ClN2O/c1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h10,15H,3-7H2,1-2H3;17H,2-6H2,1H3;2-6H2,1H3;2-7H2,1H3/b;14-9-;;.
What are the key properties of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 945.39 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 172949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).