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

C27H33FN4O2 — CID 21076899

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(F)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H33FN4O2/c1-18(2)24(31(16-8-15-29)26(33)22-13-11-19(3)12-14-22)25-30-20(4)23(28)27(34)32(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
InChIKeyJNGNDOGXUZICHG-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.24
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 21076899) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID21076899
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(F)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H33FN4O2/c1-18(2)24(31(16-8-15-29)26(33)22-13-11-19(3)12-14-22)25-30-20(4)23(28)27(34)32(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
InChIKeyJNGNDOGXUZICHG-UHFFFAOYSA-N
XLogP4.24
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.24
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-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide (CID 21076899) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(F)c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is JNGNDOGXUZICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-18(2)24(31(16-8-15-29)26(33)22-13-11-19(3)12-14-22)25-30-20(4)23(28)27(34)32(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 464.59 g/mol, XLogP of 4.24, 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-5-fluoro-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 21076899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).