2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid

C28H32N6O3 — CID 139996049

IUPAC2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid
SMILESCc1cn(CC(Cc2ccccc2)C(=O)O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C28H32N6O3/c1-19-17-34(18-22(26(35)36)15-20-7-3-2-4-8-20)28(37)32-25(19)33-13-11-21(12-14-33)16-29-27-30-23-9-5-6-10-24(23)31-27/h2-10,17,21-22H,11-16,18H2,1H3,(H,35,36)(H2,29,30,31)
InChIKeyYZTRZFJHNTVOOR-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.70
Rot. Bonds9

About 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid

2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid (PubChem CID 139996049) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid
PubChem CID139996049
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid
SMILESCc1cn(CC(Cc2ccccc2)C(=O)O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C28H32N6O3/c1-19-17-34(18-22(26(35)36)15-20-7-3-2-4-8-20)28(37)32-25(19)33-13-11-21(12-14-33)16-29-27-30-23-9-5-6-10-24(23)31-27/h2-10,17,21-22H,11-16,18H2,1H3,(H,35,36)(H2,29,30,31)
InChIKeyYZTRZFJHNTVOOR-UHFFFAOYSA-N
XLogP3.70
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 171930336
2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 171930690
3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]propanoic acid
CID 69081379
2-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133410842
N-(cyclohexylmethyl)-1H-benzimidazol-2-amine
CID 18685672
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 133409978
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-benzimidazol-2-amine
CID 133410029
4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 171927028
1-(1H-benzimidazol-2-yl)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 46359001
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
CID 146145486
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid (CID 139996049) is 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid is Cc1cn(CC(Cc2ccccc2)C(=O)O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid?
The InChIKey is YZTRZFJHNTVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-17-34(18-22(26(35)36)15-20-7-3-2-4-8-20)28(37)32-25(19)33-13-11-21(12-14-33)16-29-27-30-23-9-5-6-10-24(23)31-27/h2-10,17,21-22H,11-16,18H2,1H3,(H,35,36)(H2,29,30,31).
What are the key properties of 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid?
2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid has a molecular weight of 500.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 139996049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).