(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid

C17H22N4O3 — CID 137098069

IUPAC(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCCc1cc(=O)[nH]c(-c2ccc(N[C@@H](CC(C)C)C(=O)O)nc2)n1
InChIInChI=1S/C17H22N4O3/c1-4-12-8-15(22)21-16(19-12)11-5-6-14(18-9-11)20-13(17(23)24)7-10(2)3/h5-6,8-10,13H,4,7H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t13-/m0/s1
InChIKeyRTKRMSSMIMWRTL-ZDUSSCGKSA-N
MW330.39 g/mol
LogP2.31
Rot. Bonds7

About (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid

(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid (PubChem CID 137098069) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid
PubChem CID137098069
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCCc1cc(=O)[nH]c(-c2ccc(N[C@@H](CC(C)C)C(=O)O)nc2)n1
InChIInChI=1S/C17H22N4O3/c1-4-12-8-15(22)21-16(19-12)11-5-6-14(18-9-11)20-13(17(23)24)7-10(2)3/h5-6,8-10,13H,4,7H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t13-/m0/s1
InChIKeyRTKRMSSMIMWRTL-ZDUSSCGKSA-N
XLogP2.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 137098081
2-[[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 137061342
3-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]propanoic acid
CID 137098040
2-[6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137271947
4-ethyl-2-[6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137268262
2-[6-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137257636
2-[6-[(2,5-dimethylthiophen-3-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136528513
4-ethyl-2-[6-[(3-hydroxy-3-phenylbutyl)amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137267445
4-ethyl-2-[6-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137268356
4-ethyl-2-[6-[[1-(furan-2-yl)-3-hydroxypropyl]amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137267408
4-ethyl-2-[6-[(3-methoxycyclohexyl)amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137268740
2-[6-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid (CID 137098069) is (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid is CCc1cc(=O)[nH]c(-c2ccc(N[C@@H](CC(C)C)C(=O)O)nc2)n1.
What is the InChIKey of (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The InChIKey is RTKRMSSMIMWRTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-12-8-15(22)21-16(19-12)11-5-6-14(18-9-11)20-13(17(23)24)7-10(2)3/h5-6,8-10,13H,4,7H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid?
(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 137098069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).