N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide

C18H16BrN5O4 — CID 46634586

IUPACN-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN5O4/c1-11-9-12(19)6-7-13(11)20-15(25)10-22(2)17-16(24(27)28)18(26)23-8-4-3-5-14(23)21-17/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyPKDPCZYJDXQNEL-UHFFFAOYSA-N
MW446.26 g/mol
LogP2.75
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 46634586) has the molecular formula C18H16BrN5O4 and a molecular weight of 446.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID46634586
Molecular FormulaC18H16BrN5O4
Molecular Weight446.26 g/mol
Exact Mass445.04
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN5O4/c1-11-9-12(19)6-7-13(11)20-15(25)10-22(2)17-16(24(27)28)18(26)23-8-4-3-5-14(23)21-17/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyPKDPCZYJDXQNEL-UHFFFAOYSA-N
XLogP2.75
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide
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N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
CID 133478185
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N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36655132
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CID 55522816
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide (CID 46634586) is N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is PKDPCZYJDXQNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O4/c1-11-9-12(19)6-7-13(11)20-15(25)10-22(2)17-16(24(27)28)18(26)23-8-4-3-5-14(23)21-17/h3-9H,10H2,1-2H3,(H,20,25).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 446.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 46634586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).