2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C16H17N5O3 — CID 135482327

IUPAC2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1cc2nc(Nc3nc(C)c(CC(=O)O)c(=O)[nH]3)[nH]c2cc1C
InChIInChI=1S/C16H17N5O3/c1-7-4-11-12(5-8(7)2)19-16(18-11)21-15-17-9(3)10(6-13(22)23)14(24)20-15/h4-5H,6H2,1-3H3,(H,22,23)(H3,17,18,19,20,21,24)
InChIKeyDEUOZXMBWOIDBW-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.94
Rot. Bonds4

About 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135482327) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID135482327
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1cc2nc(Nc3nc(C)c(CC(=O)O)c(=O)[nH]3)[nH]c2cc1C
InChIInChI=1S/C16H17N5O3/c1-7-4-11-12(5-8(7)2)19-16(18-11)21-15-17-9(3)10(6-13(22)23)14(24)20-15/h4-5H,6H2,1-3H3,(H,22,23)(H3,17,18,19,20,21,24)
InChIKeyDEUOZXMBWOIDBW-UHFFFAOYSA-N
XLogP1.94
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743719
2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743687
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)acetic acid
CID 82526321
4-methyl-5-prop-2-enyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135602400
3-(hydroxyamino)-6,7-dimethyl-1H-quinoxalin-2-one
CID 18526145
5-[(2-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135727198
2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135970714
2-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743690
2-anilino-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135645205
5,6-dimethyl-N-(1H-pyrazol-4-yl)-1H-benzimidazol-2-amine
CID 131737655
N-[(Z)-benzylideneamino]-2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)acetamide
CID 5410088
2-(6-bromo-2-methyl-3H-benzimidazol-5-yl)acetic acid
CID 83903030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 135482327) is 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1cc2nc(Nc3nc(C)c(CC(=O)O)c(=O)[nH]3)[nH]c2cc1C.
What is the InChIKey of 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is DEUOZXMBWOIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-7-4-11-12(5-8(7)2)19-16(18-11)21-15-17-9(3)10(6-13(22)23)14(24)20-15/h4-5H,6H2,1-3H3,(H,22,23)(H3,17,18,19,20,21,24).
What are the key properties of 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 327.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).