2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide

C9H13ClN4O2 — CID 136784841

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc[nH]c(=O)c1Cl)C(N)=O
InChIInChI=1S/C9H13ClN4O2/c1-4(2)6(7(11)15)14-8-5(10)9(16)13-3-12-8/h3-4,6H,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyXFNCUPBXWMNGDY-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.35
Rot. Bonds4

About 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (PubChem CID 136784841) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
PubChem CID136784841
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc[nH]c(=O)c1Cl)C(N)=O
InChIInChI=1S/C9H13ClN4O2/c1-4(2)6(7(11)15)14-8-5(10)9(16)13-3-12-8/h3-4,6H,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyXFNCUPBXWMNGDY-UHFFFAOYSA-N
XLogP0.35
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)propanamide
CID 113604307
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)propanamide
CID 114582496
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 114583053
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 114583118
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671887
4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-ethyl-N-methylpropanamide
CID 136713572
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784835
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784837
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136784842
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784843
5-chloro-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136864275

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (CID 136784841) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide is CC(C)C(Nc1nc[nH]c(=O)c1Cl)C(N)=O.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The InChIKey is XFNCUPBXWMNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-4(2)6(7(11)15)14-8-5(10)9(16)13-3-12-8/h3-4,6H,1-2H3,(H2,11,15)(H2,12,13,14,16).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide has a molecular weight of 244.68 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 136784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).