6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

C22H21N5O2 — CID 109372162

IUPAC6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1
InChIInChI=1S/C22H21N5O2/c1-15-25-20(13-21(26-15)27-18-8-6-17(14-23)7-9-18)22(28)24-11-10-16-4-3-5-19(12-16)29-2/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyDYLWFJYUSRDPRQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.38
Rot. Bonds7

About 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109372162) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109372162
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1
InChIInChI=1S/C22H21N5O2/c1-15-25-20(13-21(26-15)27-18-8-6-17(14-23)7-9-18)22(28)24-11-10-16-4-3-5-19(12-16)29-2/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyDYLWFJYUSRDPRQ-UHFFFAOYSA-N
XLogP3.38
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 109372808
6-anilino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372217
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361970
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360220
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366328
5-(3-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109284773
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279
6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372240
N-benzyl-6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368382
6-(4-fluoroanilino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109371585
N-butyl-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109361864
2-(4-cyanoanilino)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109330527

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109372162) is 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is COc1cccc(CCNC(=O)c2cc(Nc3ccc(C#N)cc3)nc(C)n2)c1.
What is the InChIKey of 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is DYLWFJYUSRDPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15-25-20(13-21(26-15)27-18-8-6-17(14-23)7-9-18)22(28)24-11-10-16-4-3-5-19(12-16)29-2/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).