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

C22H30Cl2N4O5 — CID 159670237

IUPAC3-(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
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2O.O=O
InChIInChI=1S/C11H15ClN2O2.C11H15ClN2O.O2/c1-7-8(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;1-2/h9,15H,2-6H2,1H3;2-7H2,1H3;
InChIKeyMTXGEBDHOFJNPR-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.90
Rot. Bonds4

About 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

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 (PubChem CID 159670237) has the molecular formula C22H30Cl2N4O5 and a molecular weight of 501.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID159670237
Molecular FormulaC22H30Cl2N4O5
Molecular Weight501.41 g/mol
Exact Mass500.16
IUPAC Name3-(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
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2O.O=O
InChIInChI=1S/C11H15ClN2O2.C11H15ClN2O.O2/c1-7-8(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;1-2/h9,15H,2-6H2,1H3;2-7H2,1H3;
InChIKeyMTXGEBDHOFJNPR-UHFFFAOYSA-N
XLogP2.90
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n(c(=O)c1CCCl)CCCC2.Cc1nc2n(c(=O)c1CCCl)CCCC2O.O=O.
What is the InChIKey of 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?
The InChIKey is MTXGEBDHOFJNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2.C11H15ClN2O.O2/c1-7-8(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;1-2/h9,15H,2-6H2,1H3;2-7H2,1H3;.
What are the key properties of 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?
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 has a molecular weight of 501.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159670237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).