methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate

C20H21N3O4 — CID 51128239

IUPACmethyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NCc2cc(=O)n3ccccc3n2)c1
InChIInChI=1S/C20H21N3O4/c1-13(2)27-17-8-7-14(20(25)26-3)10-16(17)21-12-15-11-19(24)23-9-5-4-6-18(23)22-15/h4-11,13,21H,12H2,1-3H3
InChIKeyDNICARKRUFNNQD-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.88
Rot. Bonds6

About methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate

methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate (PubChem CID 51128239) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate
PubChem CID51128239
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NCc2cc(=O)n3ccccc3n2)c1
InChIInChI=1S/C20H21N3O4/c1-13(2)27-17-8-7-14(20(25)26-3)10-16(17)21-12-15-11-19(24)23-9-5-4-6-18(23)22-15/h4-11,13,21H,12H2,1-3H3
InChIKeyDNICARKRUFNNQD-UHFFFAOYSA-N
XLogP2.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate (CID 51128239) is methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(NCc2cc(=O)n3ccccc3n2)c1.
What is the InChIKey of methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate?
The InChIKey is DNICARKRUFNNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)27-17-8-7-14(20(25)26-3)10-16(17)21-12-15-11-19(24)23-9-5-4-6-18(23)22-15/h4-11,13,21H,12H2,1-3H3.
What are the key properties of methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate?
methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate has a molecular weight of 367.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate is sourced from PubChem (CID 51128239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).