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

C28H30F3N5O2 — CID 21076846

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1c(C#N)nc(C(C(C)C)N(CCCN)C(=O)c2ccc(C(F)(F)F)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C28H30F3N5O2/c1-18(2)24(35(15-7-14-32)27(38)21-10-12-22(13-11-21)28(29,30)31)25-34-23(16-33)19(3)26(37)36(25)17-20-8-5-4-6-9-20/h4-6,8-13,18,24H,7,14-15,17,32H2,1-3H3
InChIKeyPQPVQNMBGCUDAL-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.68
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide (PubChem CID 21076846) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
PubChem CID21076846
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1c(C#N)nc(C(C(C)C)N(CCCN)C(=O)c2ccc(C(F)(F)F)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C28H30F3N5O2/c1-18(2)24(35(15-7-14-32)27(38)21-10-12-22(13-11-21)28(29,30)31)25-34-23(16-33)19(3)26(37)36(25)17-20-8-5-4-6-9-20/h4-6,8-13,18,24H,7,14-15,17,32H2,1-3H3
InChIKeyPQPVQNMBGCUDAL-UHFFFAOYSA-N
XLogP4.68
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.68
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-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide (CID 21076846) is N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide is Cc1c(C#N)nc(C(C(C)C)N(CCCN)C(=O)c2ccc(C(F)(F)F)cc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PQPVQNMBGCUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-18(2)24(35(15-7-14-32)27(38)21-10-12-22(13-11-21)28(29,30)31)25-34-23(16-33)19(3)26(37)36(25)17-20-8-5-4-6-9-20/h4-6,8-13,18,24H,7,14-15,17,32H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 525.58 g/mol, XLogP of 4.68, 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-4-cyano-5-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 21076846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).