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

C34H39N5O3 — CID 69018768

IUPAC2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(=O)Nc3ccccc3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H39N5O3/c1-23(2)30(38(21-11-20-35)33(41)27-18-16-24(3)17-19-27)31-36-25(4)29(32(40)37-28-14-9-6-10-15-28)34(42)39(31)22-26-12-7-5-8-13-26/h5-10,12-19,23,30H,11,20-22,35H2,1-4H3,(H,37,40)
InChIKeyQYFHMSVRYKWHHQ-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.35
Rot. Bonds11

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

2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 69018768) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID69018768
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(=O)Nc3ccccc3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H39N5O3/c1-23(2)30(38(21-11-20-35)33(41)27-18-16-24(3)17-19-27)31-36-25(4)29(32(40)37-28-14-9-6-10-15-28)34(42)39(31)22-26-12-7-5-8-13-26/h5-10,12-19,23,30H,11,20-22,35H2,1-4H3,(H,37,40)
InChIKeyQYFHMSVRYKWHHQ-UHFFFAOYSA-N
XLogP5.35
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.35
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-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 69018768) is 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C(=O)Nc3ccccc3)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-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is QYFHMSVRYKWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-23(2)30(38(21-11-20-35)33(41)27-18-16-24(3)17-19-27)31-36-25(4)29(32(40)37-28-14-9-6-10-15-28)34(42)39(31)22-26-12-7-5-8-13-26/h5-10,12-19,23,30H,11,20-22,35H2,1-4H3,(H,37,40).
What are the key properties of 2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 5.35, 11 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-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 69018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).