6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid

C28H30N4O4 — CID 70031005

IUPAC6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCC(=O)N(Cc2ccccc2)C2CCCCC2Cc2ccccc2)ncn1
InChIInChI=1S/C28H30N4O4/c33-26(17-29-27(34)23-16-24(28(35)36)31-19-30-23)32(18-21-11-5-2-6-12-21)25-14-8-7-13-22(25)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,22,25H,7-8,13-15,17-18H2,(H,29,34)(H,35,36)
InChIKeyZDSFCRVVWNJORQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.73
Rot. Bonds9

About 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid

6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 70031005) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID70031005
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCC(=O)N(Cc2ccccc2)C2CCCCC2Cc2ccccc2)ncn1
InChIInChI=1S/C28H30N4O4/c33-26(17-29-27(34)23-16-24(28(35)36)31-19-30-23)32(18-21-11-5-2-6-12-21)25-14-8-7-13-22(25)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,22,25H,7-8,13-15,17-18H2,(H,29,34)(H,35,36)
InChIKeyZDSFCRVVWNJORQ-UHFFFAOYSA-N
XLogP3.73
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-benzyl-N-[(1R,2S)-2-benzylcyclohexyl]acetamide
CID 70031264
2-amino-N-benzyl-N-(2-benzylcyclohexyl)acetamide
CID 70031263
N-benzyl-2-(cyclopentylamino)-N-cyclopropylacetamide
CID 60846421
benzyl-[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]carbamic acid
CID 86616309
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
N-benzyl-6-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109346670
N-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 22300917
N-benzyl-2-chloro-N-(2-hydroxycyclohexyl)acetamide
CID 118558614
N-benzyl-2-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]acetamide
CID 118558613
2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid
CID 10326572
5-[(2-benzylcyclopentyl)carbamoyl]pyridine-2-carboxylic acid
CID 119137412
N-benzyl-N-cyclohexylquinoxaline-2-carboxamide
CID 42776638

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid (CID 70031005) is 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(C(=O)NCC(=O)N(Cc2ccccc2)C2CCCCC2Cc2ccccc2)ncn1.
What is the InChIKey of 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is ZDSFCRVVWNJORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-26(17-29-27(34)23-16-24(28(35)36)31-19-30-23)32(18-21-11-5-2-6-12-21)25-14-8-7-13-22(25)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,22,25H,7-8,13-15,17-18H2,(H,29,34)(H,35,36).
What are the key properties of 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[benzyl-(2-benzylcyclohexyl)amino]-2-oxoethyl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 70031005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).