2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide

C28H35N5O3 — CID 69426709

IUPAC2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(N)=O)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H35N5O3/c1-18(2)24(32(16-8-15-29)27(35)22-13-11-19(3)12-14-22)26-31-20(4)23(25(30)34)28(36)33(26)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3,(H2,30,34)
InChIKeyCBLLEPQNUJPQPT-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.20
Rot. Bonds10

About 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide

2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 69426709) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID69426709
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(N)=O)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H35N5O3/c1-18(2)24(32(16-8-15-29)27(35)22-13-11-19(3)12-14-22)26-31-20(4)23(25(30)34)28(36)33(26)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3,(H2,30,34)
InChIKeyCBLLEPQNUJPQPT-UHFFFAOYSA-N
XLogP3.20
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide (CID 69426709) is 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(N)=O)c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is CBLLEPQNUJPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18(2)24(32(16-8-15-29)27(35)22-13-11-19(3)12-14-22)26-31-20(4)23(25(30)34)28(36)33(26)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3,(H2,30,34).
What are the key properties of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide?
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 69426709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).