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

C35H48Cl2N6O5 — CID 159969668

IUPAC3-(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
SMILESCCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=CO
InChIInChI=1S/C12H15ClN2O2.C12H18N2O2.C11H15ClN2O/c1-8-10(4-5-13)12(17)15-6-2-3-9(7-16)11(15)14-8;1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h7,16H,2-6H2,1H3;10,15H,3-7H2,1-2H3;2-7H2,1H3
InChIKeyKZHDEEHCQDQWFV-UHFFFAOYSA-N
MW703.71 g/mol
LogP5.03
Rot. Bonds6

About 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

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 (PubChem CID 159969668) has the molecular formula C35H48Cl2N6O5 and a molecular weight of 703.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID159969668
Molecular FormulaC35H48Cl2N6O5
Molecular Weight703.71 g/mol
Exact Mass702.31
IUPAC Name3-(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
SMILESCCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=CO
InChIInChI=1S/C12H15ClN2O2.C12H18N2O2.C11H15ClN2O/c1-8-10(4-5-13)12(17)15-6-2-3-9(7-16)11(15)14-8;1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h7,16H,2-6H2,1H3;10,15H,3-7H2,1-2H3;2-7H2,1H3
InChIKeyKZHDEEHCQDQWFV-UHFFFAOYSA-N
XLogP5.03
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(2-Chloroethyl)-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 157227935
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;molecular oxygen
CID 159670237
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
CID 162207426
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(C)nc2n(c1=O)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2=CO.
What is the InChIKey of 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?
The InChIKey is KZHDEEHCQDQWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2.C12H18N2O2.C11H15ClN2O/c1-8-10(4-5-13)12(17)15-6-2-3-9(7-16)11(15)14-8;1-3-5-9-8(2)13-11-10(15)6-4-7-14(11)12(9)16;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h7,16H,2-6H2,1H3;10,15H,3-7H2,1-2H3;2-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 703.71 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).