1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C19H21N3O3 — CID 91642886

IUPAC1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1ccnc(-c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)n1
InChIInChI=1S/C19H21N3O3/c1-13-8-11-20-17(21-13)14-4-6-15(7-5-14)22-16(23)12-19(18(24)25)9-2-3-10-19/h4-8,11H,2-3,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyVQZIEESLMJSBIV-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.43
Rot. Bonds5

About 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 91642886) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID91642886
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1ccnc(-c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)n1
InChIInChI=1S/C19H21N3O3/c1-13-8-11-20-17(21-13)14-4-6-15(7-5-14)22-16(23)12-19(18(24)25)9-2-3-10-19/h4-8,11H,2-3,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyVQZIEESLMJSBIV-UHFFFAOYSA-N
XLogP3.43
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
1-[1-(hydroxymethyl)cyclopentyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111926476
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 45312610
1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 116794778
1-[2-[(2-methyl-3-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79041898
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083
3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122084799
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122084795
1-[2-[(3-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63671026
1-[4-(methoxymethyl)phenyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 119049787
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 107587527

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 91642886) is 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is Cc1ccnc(-c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)n1.
What is the InChIKey of 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is VQZIEESLMJSBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-8-11-20-17(21-13)14-4-6-15(7-5-14)22-16(23)12-19(18(24)25)9-2-3-10-19/h4-8,11H,2-3,9-10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91642886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).