2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide

C13H14ClN5O — CID 62184912

IUPAC2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide
SMILESCCCNc1cc(C(=O)N(CC#N)CC#N)cc(Cl)n1
InChIInChI=1S/C13H14ClN5O/c1-2-5-17-12-9-10(8-11(14)18-12)13(20)19(6-3-15)7-4-16/h8-9H,2,5-7H2,1H3,(H,17,18)
InChIKeyLWDKRSCCEVFGAL-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.05
Rot. Bonds6

About 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide

2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide (PubChem CID 62184912) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide
PubChem CID62184912
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide
SMILESCCCNc1cc(C(=O)N(CC#N)CC#N)cc(Cl)n1
InChIInChI=1S/C13H14ClN5O/c1-2-5-17-12-9-10(8-11(14)18-12)13(20)19(6-3-15)7-4-16/h8-9H,2,5-7H2,1H3,(H,17,18)
InChIKeyLWDKRSCCEVFGAL-UHFFFAOYSA-N
XLogP2.05
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-6-(propylamino)pyridine-4-carboxamide
CID 62171490
2-chloro-N-cyclopropyl-N-ethyl-6-(propylamino)pyridine-4-carboxamide
CID 62168778
N,N-bis(cyanomethyl)-6-(propylamino)pyridine-3-carboxamide
CID 55042439
2-chloro-N-methyl-N-phenyl-6-(propylamino)pyridine-4-carboxamide
CID 62172549
2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide
CID 63963791
2-chloro-6-(propylamino)pyridine-4-carbonyl azide
CID 90872001
2-chloro-N-(3-ethylpentan-3-yl)-6-(propylamino)pyridine-4-carboxamide
CID 65042532
2-chloro-N-(2-propan-2-yloxyethyl)-6-(propylamino)pyridine-4-carboxamide
CID 104765513
2-chloro-6-(propylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-4-carboxamide
CID 63245018
2-chloro-N-ethyl-6-(ethylamino)-N-(2-ethylbutyl)pyridine-4-carboxamide
CID 62175435
2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-(propylamino)pyridine-4-carboxamide
CID 107643171
2-chloro-N-(5-methyl-1,2-oxazol-3-yl)-6-(propylamino)pyridine-4-carboxamide
CID 62165467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide (CID 62184912) is 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide is CCCNc1cc(C(=O)N(CC#N)CC#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide?
The InChIKey is LWDKRSCCEVFGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-2-5-17-12-9-10(8-11(14)18-12)13(20)19(6-3-15)7-4-16/h8-9H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide?
2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide has a molecular weight of 291.74 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(cyanomethyl)-6-(propylamino)pyridine-4-carboxamide is sourced from PubChem (CID 62184912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).