methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate

C21H23N3O3 — CID 71881761

IUPACmethyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1NCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H23N3O3/c1-13(2)15-6-7-18(17(9-15)21(26)27-4)22-11-16-10-20(25)24-12-14(3)5-8-19(24)23-16/h5-10,12-13,22H,11H2,1-4H3
InChIKeyWSQLQEUDKXZOLS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate

methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate (PubChem CID 71881761) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate
PubChem CID71881761
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namemethyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1NCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H23N3O3/c1-13(2)15-6-7-18(17(9-15)21(26)27-4)22-11-16-10-20(25)24-12-14(3)5-8-19(24)23-16/h5-10,12-13,22H,11H2,1-4H3
InChIKeyWSQLQEUDKXZOLS-UHFFFAOYSA-N
XLogP3.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate with MolForge

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Related Compounds

2-[(2-bromo-4-methylanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51253064
2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 166207111
2-[(3,5-difluoro-2-methoxyanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 166219766
2-[[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8992222
2-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834240
2-[[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834249
7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9300376
methyl 2-[[4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356634
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
CID 51117628
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
N-[5-chloro-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]phenyl]furan-2-carboxamide
CID 55729288
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate?
The IUPAC name of methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate (CID 71881761) is methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate is COC(=O)c1cc(C(C)C)ccc1NCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate?
The InChIKey is WSQLQEUDKXZOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)15-6-7-18(17(9-15)21(26)27-4)22-11-16-10-20(25)24-12-14(3)5-8-19(24)23-16/h5-10,12-13,22H,11H2,1-4H3.
What are the key properties of methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate?
methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate has a molecular weight of 365.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate is sourced from PubChem (CID 71881761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).