2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide

C16H17N5O2 — CID 109251843

IUPAC2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(Nc2ccccc2C#N)nc1
InChIInChI=1S/C16H17N5O2/c1-23-8-4-7-18-15(22)13-10-19-16(20-11-13)21-14-6-3-2-5-12(14)9-17/h2-3,5-6,10-11H,4,7-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyBMSTYFWFXAKXCU-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.86
Rot. Bonds7

About 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide

2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide (PubChem CID 109251843) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
PubChem CID109251843
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(Nc2ccccc2C#N)nc1
InChIInChI=1S/C16H17N5O2/c1-23-8-4-7-18-15(22)13-10-19-16(20-11-13)21-14-6-3-2-5-12(14)9-17/h2-3,5-6,10-11H,4,7-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyBMSTYFWFXAKXCU-UHFFFAOYSA-N
XLogP1.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109251794
2-N-(2-cyanophenyl)-4-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109082631
N-tert-butyl-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109262949
6-(2-cyanoanilino)-N-pentylpyridine-3-carboxamide
CID 109161463
2-(3-acetylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251797
N-(2-cyanophenyl)-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269736
N-(3-methoxypropyl)-2-(4-phenylmethoxyanilino)pyrimidine-5-carboxamide
CID 109251815
N-(2-cyanophenyl)-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959798
2-(2-cyanoanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109270003
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
6-(2-fluoroanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153355
N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109296685

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide (CID 109251843) is 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide is COCCCNC(=O)c1cnc(Nc2ccccc2C#N)nc1.
What is the InChIKey of 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The InChIKey is BMSTYFWFXAKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-8-4-7-18-15(22)13-10-19-16(20-11-13)21-14-6-3-2-5-12(14)9-17/h2-3,5-6,10-11H,4,7-8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).