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

C27H31N5O3 — CID 59421193

IUPACN-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCCC(C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O3/c1-6-18(2)30-26(33)22-17-29-27(31-25(22)21-10-7-20(16-28)8-11-21)32(3)14-13-19-9-12-23(34-4)24(15-19)35-5/h7-12,15,17-18H,6,13-14H2,1-5H3,(H,30,33)
InChIKeySEJIKPBVIDIHOJ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.24
Rot. Bonds10

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

N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 59421193) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
PubChem CID59421193
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCCC(C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O3/c1-6-18(2)30-26(33)22-17-29-27(31-25(22)21-10-7-20(16-28)8-11-21)32(3)14-13-19-9-12-23(34-4)24(15-19)35-5/h7-12,15,17-18H,6,13-14H2,1-5H3,(H,30,33)
InChIKeySEJIKPBVIDIHOJ-UHFFFAOYSA-N
XLogP4.24
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide (CID 59421193) is N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide is CCC(C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
The InChIKey is SEJIKPBVIDIHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-6-18(2)30-26(33)22-17-29-27(31-25(22)21-10-7-20(16-28)8-11-21)32(3)14-13-19-9-12-23(34-4)24(15-19)35-5/h7-12,15,17-18H,6,13-14H2,1-5H3,(H,30,33).
What are the key properties of N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide?
N-butan-2-yl-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, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(4-cyanophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).