(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate

C23H24BrN3O4 — CID 3410901

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C23H24BrN3O4/c1-14(2)10-19(26-22(29)18-7-5-4-6-15(18)3)23(30)31-13-17-11-21(28)27-12-16(24)8-9-20(27)25-17/h4-9,11-12,14,19H,10,13H2,1-3H3,(H,26,29)
InChIKeyMWKXAJKETLTDKT-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.65
Rot. Bonds7

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate (PubChem CID 3410901) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
PubChem CID3410901
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C23H24BrN3O4/c1-14(2)10-19(26-22(29)18-7-5-4-6-15(18)3)23(30)31-13-17-11-21(28)27-12-16(24)8-9-20(27)25-17/h4-9,11-12,14,19H,10,13H2,1-3H3,(H,26,29)
InChIKeyMWKXAJKETLTDKT-UHFFFAOYSA-N
XLogP3.65
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.65
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 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate (CID 3410901) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate?
The InChIKey is MWKXAJKETLTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-14(2)10-19(26-22(29)18-7-5-4-6-15(18)3)23(30)31-13-17-11-21(28)27-12-16(24)8-9-20(27)25-17/h4-9,11-12,14,19H,10,13H2,1-3H3,(H,26,29).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate has a molecular weight of 486.37 g/mol, XLogP of 3.65, 7 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 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate is sourced from PubChem (CID 3410901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).