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

C27H29F2N5O2 — CID 21076883

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C27H29F2N5O2/c1-17(2)24(33(13-7-12-30)26(35)20-10-11-22(28)23(29)14-20)25-32-18(3)21(15-31)27(36)34(25)16-19-8-5-4-6-9-19/h4-6,8-11,14,17,24H,7,12-13,16,30H2,1-3H3
InChIKeyHXHRTNMCMONPAL-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.94
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide (PubChem CID 21076883) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide
PubChem CID21076883
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C27H29F2N5O2/c1-17(2)24(33(13-7-12-30)26(35)20-10-11-22(28)23(29)14-20)25-32-18(3)21(15-31)27(36)34(25)16-19-8-5-4-6-9-19/h4-6,8-11,14,17,24H,7,12-13,16,30H2,1-3H3
InChIKeyHXHRTNMCMONPAL-UHFFFAOYSA-N
XLogP3.94
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.94
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]-3,4-difluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide (CID 21076883) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide is Cc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(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]-3,4-difluorobenzamide?
The InChIKey is HXHRTNMCMONPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-17(2)24(33(13-7-12-30)26(35)20-10-11-22(28)23(29)14-20)25-32-18(3)21(15-31)27(36)34(25)16-19-8-5-4-6-9-19/h4-6,8-11,14,17,24H,7,12-13,16,30H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3,4-difluorobenzamide has a molecular weight of 493.56 g/mol, XLogP of 3.94, 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]-3,4-difluorobenzamide is sourced from PubChem (CID 21076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).