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

C27H30FN5O2 — CID 21076889

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2cccc(F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C27H30FN5O2/c1-18(2)24(32(14-8-13-29)26(34)21-11-7-12-22(28)15-21)25-31-19(3)23(16-30)27(35)33(25)17-20-9-5-4-6-10-20/h4-7,9-12,15,18,24H,8,13-14,17,29H2,1-3H3
InChIKeyXOQYIBGOTKLDIS-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.80
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide (PubChem CID 21076889) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide
PubChem CID21076889
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2cccc(F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C27H30FN5O2/c1-18(2)24(32(14-8-13-29)26(34)21-11-7-12-22(28)15-21)25-31-19(3)23(16-30)27(35)33(25)17-20-9-5-4-6-10-20/h4-7,9-12,15,18,24H,8,13-14,17,29H2,1-3H3
InChIKeyXOQYIBGOTKLDIS-UHFFFAOYSA-N
XLogP3.80
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide (CID 21076889) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide is Cc1nc(C(C(C)C)N(CCCN)C(=O)c2cccc(F)c2)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The InChIKey is XOQYIBGOTKLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18(2)24(32(14-8-13-29)26(34)21-11-7-12-22(28)15-21)25-31-19(3)23(16-30)27(35)33(25)17-20-9-5-4-6-10-20/h4-7,9-12,15,18,24H,8,13-14,17,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide has a molecular weight of 475.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluorobenzamide is sourced from PubChem (CID 21076889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).