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

C28H35FN4O2 — CID 21076835

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C)c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C28H35FN4O2/c1-18(2)25(32(15-9-14-30)28(35)23-13-12-19(3)24(29)16-23)26-31-21(5)20(4)27(34)33(26)17-22-10-7-6-8-11-22/h6-8,10-13,16,18,25H,9,14-15,17,30H2,1-5H3
InChIKeyUOJCXXJZVFPMAG-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.54
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 21076835) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
PubChem CID21076835
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C)c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C28H35FN4O2/c1-18(2)25(32(15-9-14-30)28(35)23-13-12-19(3)24(29)16-23)26-31-21(5)20(4)27(34)33(26)17-22-10-7-6-8-11-22/h6-8,10-13,16,18,25H,9,14-15,17,30H2,1-5H3
InChIKeyUOJCXXJZVFPMAG-UHFFFAOYSA-N
XLogP4.54
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.54
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-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (CID 21076835) is N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C)c(=O)n2Cc2ccccc2)C(C)C)cc1F.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The InChIKey is UOJCXXJZVFPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-18(2)25(32(15-9-14-30)28(35)23-13-12-19(3)24(29)16-23)26-31-21(5)20(4)27(34)33(26)17-22-10-7-6-8-11-22/h6-8,10-13,16,18,25H,9,14-15,17,30H2,1-5H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 478.61 g/mol, XLogP of 4.54, 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-4,5-dimethyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 21076835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).