N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide

C27H31N5O3 — CID 59421167

IUPACN-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O3/c1-5-6-14-29-26(33)22-18-30-27(31-25(22)21-10-7-20(17-28)8-11-21)32(2)15-13-19-9-12-23(34-3)24(16-19)35-4/h7-12,16,18H,5-6,13-15H2,1-4H3,(H,29,33)
InChIKeyVUHIKXSBFKFZOM-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.24
Rot. Bonds11

About N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide

N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 59421167) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
PubChem CID59421167
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O3/c1-5-6-14-29-26(33)22-18-30-27(31-25(22)21-10-7-20(17-28)8-11-21)32(2)15-13-19-9-12-23(34-3)24(16-19)35-4/h7-12,16,18H,5-6,13-15H2,1-4H3,(H,29,33)
InChIKeyVUHIKXSBFKFZOM-UHFFFAOYSA-N
XLogP4.24
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide (CID 59421167) is N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide is CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The InChIKey is VUHIKXSBFKFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-5-6-14-29-26(33)22-18-30-27(31-25(22)21-10-7-20(17-28)8-11-21)32(2)15-13-19-9-12-23(34-3)24(16-19)35-4/h7-12,16,18H,5-6,13-15H2,1-4H3,(H,29,33).
What are the key properties of N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59421167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).