methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride

C18H22ClN3O4 — CID 54709850

IUPACmethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O4.ClH/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23;/h3-5,7-8,13,22H,6,9-11H2,1-2H3;1H
InChIKeyRSNVSNOSNVCVTR-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.12
Rot. Bonds4

About methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride

methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride (PubChem CID 54709850) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride
PubChem CID54709850
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Namemethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O4.ClH/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23;/h3-5,7-8,13,22H,6,9-11H2,1-2H3;1H
InChIKeyRSNVSNOSNVCVTR-UHFFFAOYSA-N
XLogP2.12
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride (CID 54709850) is methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride is COC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1.Cl.
What is the InChIKey of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride?
The InChIKey is RSNVSNOSNVCVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.ClH/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23;/h3-5,7-8,13,22H,6,9-11H2,1-2H3;1H.
What are the key properties of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride?
methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride has a molecular weight of 379.84 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 54709850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).