4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide

C16H21BrN4O3 — CID 16841281

IUPAC4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide
SMILESCC(C)c1cnc2c(c1NC(=O)CCCBr)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H21BrN4O3/c1-9(2)10-8-18-14-12(13(10)19-11(22)6-5-7-17)15(23)21(4)16(24)20(14)3/h8-9H,5-7H2,1-4H3,(H,18,19,22)
InChIKeyPUARHZCNZKZRHH-UHFFFAOYSA-N
MW397.27 g/mol
LogP1.87
Rot. Bonds5

About 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide

4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide (PubChem CID 16841281) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide.

Molecular Properties

Compound Name4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide
PubChem CID16841281
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Name4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide
SMILESCC(C)c1cnc2c(c1NC(=O)CCCBr)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H21BrN4O3/c1-9(2)10-8-18-14-12(13(10)19-11(22)6-5-7-17)15(23)21(4)16(24)20(14)3/h8-9H,5-7H2,1-4H3,(H,18,19,22)
InChIKeyPUARHZCNZKZRHH-UHFFFAOYSA-N
XLogP1.87
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)propanamide
CID 16841165
N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-(4-ethoxyphenyl)acetamide
CID 16841246
4-butyl-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)cyclohexane-1-carboxamide
CID 16841154
N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-(3-methylphenyl)acetamide
CID 16841250
1-(4-chlorophenyl)-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)cyclopentane-1-carboxamide
CID 16841259
3-phenyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)propanamide
CID 16840800
3,3-dimethyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)butanamide
CID 16840692
5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
CID 16841211
2-cyclohexyl-N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)acetamide
CID 16840851
methyl 2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetate
CID 26844340
N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-3-phenylpropanamide
CID 16841104
2-ethyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)butanamide
CID 16840693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide?
The IUPAC name of 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide (CID 16841281) is 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide.
What is the SMILES notation for 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide?
The canonical SMILES for 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide is CC(C)c1cnc2c(c1NC(=O)CCCBr)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide?
The InChIKey is PUARHZCNZKZRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-9(2)10-8-18-14-12(13(10)19-11(22)6-5-7-17)15(23)21(4)16(24)20(14)3/h8-9H,5-7H2,1-4H3,(H,18,19,22).
What are the key properties of 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide?
4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide has a molecular weight of 397.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide is sourced from PubChem (CID 16841281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).