6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile

C14H13ClN4 — CID 175547486

IUPAC6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile
SMILESCC(C)Nc1cc(C#N)nc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C14H13ClN4/c1-9(2)18-11-5-12(7-16)19-13(6-11)10-3-4-14(15)17-8-10/h3-6,8-9H,1-2H3,(H,18,19)
InChIKeyYNQBDUIDGNLAKZ-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.49
Rot. Bonds3

About 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile

6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile (PubChem CID 175547486) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile
PubChem CID175547486
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile
SMILESCC(C)Nc1cc(C#N)nc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C14H13ClN4/c1-9(2)18-11-5-12(7-16)19-13(6-11)10-3-4-14(15)17-8-10/h3-6,8-9H,1-2H3,(H,18,19)
InChIKeyYNQBDUIDGNLAKZ-UHFFFAOYSA-N
XLogP3.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile (CID 175547486) is 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile is CC(C)Nc1cc(C#N)nc(-c2ccc(Cl)nc2)c1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile?
The InChIKey is YNQBDUIDGNLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-9(2)18-11-5-12(7-16)19-13(6-11)10-3-4-14(15)17-8-10/h3-6,8-9H,1-2H3,(H,18,19).
What are the key properties of 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile?
6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-4-(propan-2-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 175547486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).