(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H19BrClN3O4 — CID 2431161

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C21H19BrClN3O4/c1-12(2)19(25-20(28)15-5-3-4-6-16(15)23)21(29)30-11-14-9-18(27)26-10-13(22)7-8-17(26)24-14/h3-10,12,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyWVMNCVYTDLDLCI-IBGZPJMESA-N
MW492.76 g/mol
LogP3.61
Rot. Bonds6

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2431161) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID2431161
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C21H19BrClN3O4/c1-12(2)19(25-20(28)15-5-3-4-6-16(15)23)21(29)30-11-14-9-18(27)26-10-13(22)7-8-17(26)24-14/h3-10,12,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyWVMNCVYTDLDLCI-IBGZPJMESA-N
XLogP3.61
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 2431161) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WVMNCVYTDLDLCI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c1-12(2)19(25-20(28)15-5-3-4-6-16(15)23)21(29)30-11-14-9-18(27)26-10-13(22)7-8-17(26)24-14/h3-10,12,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 492.76 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2431161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).