N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

C27H31F3N4O2 — CID 21076908

IUPACN-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C(F)(F)F)cc(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H31F3N4O2/c1-18(2)24(33(15-7-14-31)26(36)21-12-10-19(3)11-13-21)25-32-22(27(28,29)30)16-23(35)34(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,24H,7,14-15,17,31H2,1-3H3
InChIKeyFXASKPSGJIVUMB-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.81
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 21076908) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID21076908
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC NameN-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C(F)(F)F)cc(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H31F3N4O2/c1-18(2)24(33(15-7-14-31)26(36)21-12-10-19(3)11-13-21)25-32-22(27(28,29)30)16-23(35)34(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,24H,7,14-15,17,31H2,1-3H3
InChIKeyFXASKPSGJIVUMB-UHFFFAOYSA-N
XLogP4.81
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.81
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-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 21076908) is N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C(F)(F)F)cc(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is FXASKPSGJIVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-18(2)24(33(15-7-14-31)26(36)21-12-10-19(3)11-13-21)25-32-22(27(28,29)30)16-23(35)34(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,24H,7,14-15,17,31H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[1-benzyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 500.57 g/mol, XLogP of 4.81, 9 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-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 21076908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).