2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid

C16H19FN8O5 — CID 146197209

IUPAC2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)O
InChIInChI=1S/C16H19FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,22,26)(H,28,29)(H2,21,23,30)(H5,18,19,24,25,27)
InChIKeySKXNALRRMLGLTB-UHFFFAOYSA-N
MW422.38 g/mol
LogP-0.05
Rot. Bonds6

About 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 146197209) has the molecular formula C16H19FN8O5 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID146197209
Molecular FormulaC16H19FN8O5
Molecular Weight422.38 g/mol
Exact Mass422.15
IUPAC Name2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)O
InChIInChI=1S/C16H19FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,22,26)(H,28,29)(H2,21,23,30)(H5,18,19,24,25,27)
InChIKeySKXNALRRMLGLTB-UHFFFAOYSA-N
XLogP-0.05
TPSA218.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]amino]-3-fluoropyridine-2-carboxylate
CID 175084685
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 146197161
(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
CID 172639014
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 104741916
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
CID 146197186
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
CID 159737199
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 119360120
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid (CID 146197209) is 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)O.
What is the InChIKey of 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is SKXNALRRMLGLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,22,26)(H,28,29)(H2,21,23,30)(H5,18,19,24,25,27).
What are the key properties of 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 422.38 g/mol, XLogP of -0.05, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 146197209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).