N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide

C16H17N5O — CID 109296685

IUPACN-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccccc2C#N)n1
InChIInChI=1S/C16H17N5O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-13-7-5-4-6-12(13)11-17/h4-8,10H,2-3,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyFYGANTCKOTYIOT-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.62
Rot. Bonds6

About N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide

N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide (PubChem CID 109296685) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide
PubChem CID109296685
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccccc2C#N)n1
InChIInChI=1S/C16H17N5O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-13-7-5-4-6-12(13)11-17/h4-8,10H,2-3,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyFYGANTCKOTYIOT-UHFFFAOYSA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanoanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303579
2-(2-cyanoanilino)-N-cyclopropylpyrimidine-4-carboxamide
CID 109295903
2-N-butyl-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109079552
N-(2-cyanophenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294912
2-(2-cyanoanilino)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316079
4-N-butyl-2-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109079363
N-butyl-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109296690
N-(3-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317101
N-(3-chloro-4-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317314
2-(2-ethylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109311044
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
CID 109296661
2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301990

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide (CID 109296685) is N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide is CCCCNC(=O)c1ccnc(Nc2ccccc2C#N)n1.
What is the InChIKey of N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide?
The InChIKey is FYGANTCKOTYIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-13-7-5-4-6-12(13)11-17/h4-8,10H,2-3,9H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide?
N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109296685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).