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

C21H18ClN5O — CID 109372808

IUPACN-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(C(=O)NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN5O/c1-14-25-19(21(28)24-11-10-15-2-6-17(22)7-3-15)12-20(26-14)27-18-8-4-16(13-23)5-9-18/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeySNTWTWCAXFTSCL-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.03
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109372808) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109372808
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(C(=O)NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN5O/c1-14-25-19(21(28)24-11-10-15-2-6-17(22)7-3-15)12-20(26-14)27-18-8-4-16(13-23)5-9-18/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeySNTWTWCAXFTSCL-UHFFFAOYSA-N
XLogP4.03
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(4-cyanoanilino)-6-methylpyrimidine-4-carboxamide
CID 109331741
6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372162
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366328
N-[2-(4-chlorophenyl)ethyl]-6-(2-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109372800
6-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 109370132
6-(4-fluoroanilino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109371585
N-[(4-chlorophenyl)methyl]-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370177
6-anilino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372217
6-[4-(dimethylamino)anilino]-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371990
N-(4-cyanophenyl)-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112851206
N-[2-(4-chlorophenyl)ethyl]-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365029
6-(4-cyanoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849979

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide (CID 109372808) is N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is SNTWTWCAXFTSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-14-25-19(21(28)24-11-10-15-2-6-17(22)7-3-15)12-20(26-14)27-18-8-4-16(13-23)5-9-18/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).