N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

C33H37FN4O2 — CID 10007477

IUPACN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3cccc(F)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H37FN4O2/c1-22(2)30(37(19-9-18-35)32(39)26-16-14-23(3)15-17-26)31-36-24(4)29(27-12-8-13-28(34)20-27)33(40)38(31)21-25-10-6-5-7-11-25/h5-8,10-17,20,22,30H,9,18-19,21,35H2,1-4H3
InChIKeyFVRBWAPWNGWLNE-UHFFFAOYSA-N
MW540.68 g/mol
LogP5.90
Rot. Bonds10

About N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 10007477) has the molecular formula C33H37FN4O2 and a molecular weight of 540.68 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID10007477
Molecular FormulaC33H37FN4O2
Molecular Weight540.68 g/mol
Exact Mass540.29
IUPAC NameN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3cccc(F)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H37FN4O2/c1-22(2)30(37(19-9-18-35)32(39)26-16-14-23(3)15-17-26)31-36-24(4)29(27-12-8-13-28(34)20-27)33(40)38(31)21-25-10-6-5-7-11-25/h5-8,10-17,20,22,30H,9,18-19,21,35H2,1-4H3
InChIKeyFVRBWAPWNGWLNE-UHFFFAOYSA-N
XLogP5.90
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 10007477) is N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3cccc(F)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is FVRBWAPWNGWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O2/c1-22(2)30(37(19-9-18-35)32(39)26-16-14-23(3)15-17-26)31-36-24(4)29(27-12-8-13-28(34)20-27)33(40)38(31)21-25-10-6-5-7-11-25/h5-8,10-17,20,22,30H,9,18-19,21,35H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 540.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3-fluorophenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 10007477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).