(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

C10H13IN2O4 — CID 145172896

IUPAC(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n([C@H](C(=O)O)C(C)C)c(=O)c1I
InChIInChI=1S/C10H13IN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyIKAJJXYQRTXESI-ZETCQYMHSA-N
MW352.13 g/mol
LogP0.73
Rot. Bonds3

About (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid

(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (PubChem CID 145172896) has the molecular formula C10H13IN2O4 and a molecular weight of 352.13 g/mol. Its IUPAC name is (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
PubChem CID145172896
Molecular FormulaC10H13IN2O4
Molecular Weight352.13 g/mol
Exact Mass351.99
IUPAC Name(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
SMILESCc1[nH]c(=O)n([C@H](C(=O)O)C(C)C)c(=O)c1I
InChIInChI=1S/C10H13IN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyIKAJJXYQRTXESI-ZETCQYMHSA-N
XLogP0.73
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-methylbutanoic acid
CID 20823008
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
2-(5,6-Dimethyl-2,4-dioxopyrimidin-1-yl)acetic acid
CID 53686387
3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640246
2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
CID 122640269
2-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid
CID 145172894
2-(5-Cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 10037147
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205128
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205130
(2S)-2-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 119360664
(2R)-2-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 119369554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid (CID 145172896) is (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is Cc1[nH]c(=O)n([C@H](C(=O)O)C(C)C)c(=O)c1I.
What is the InChIKey of (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
The InChIKey is IKAJJXYQRTXESI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13IN2O4/c1-4(2)7(9(15)16)13-8(14)6(11)5(3)12-10(13)17/h4,7H,1-3H3,(H,12,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid?
(2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid has a molecular weight of 352.13 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-iodo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 145172896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).