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

C9H13ClN4O2 — CID 136671887

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyGUKXUZKKFMFGEL-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.49
Rot. Bonds4

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

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (PubChem CID 136671887) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
PubChem CID136671887
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyGUKXUZKKFMFGEL-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136671881
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671882
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671886
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671889
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784841
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 136843228
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 136843237
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 136914197
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 136914198
5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136971338

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (CID 136671887) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The InChIKey is GUKXUZKKFMFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide has a molecular weight of 244.68 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 136671887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).