2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile

C10H6ClN5 — CID 86625764

IUPAC2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C10H6ClN5/c11-9-2-1-8(6-14-9)16-10-13-4-3-7(5-12)15-10/h1-4,6H,(H,13,15,16)
InChIKeySZMHSHZPNFRKLT-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.14
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile

2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile (PubChem CID 86625764) has the molecular formula C10H6ClN5 and a molecular weight of 231.65 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile
PubChem CID86625764
Molecular FormulaC10H6ClN5
Molecular Weight231.65 g/mol
Exact Mass231.03
IUPAC Name2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C10H6ClN5/c11-9-2-1-8(6-14-9)16-10-13-4-3-7(5-12)15-10/h1-4,6H,(H,13,15,16)
InChIKeySZMHSHZPNFRKLT-UHFFFAOYSA-N
XLogP2.14
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile (CID 86625764) is 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile is N#Cc1ccnc(Nc2ccc(Cl)nc2)n1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is SZMHSHZPNFRKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5/c11-9-2-1-8(6-14-9)16-10-13-4-3-7(5-12)15-10/h1-4,6H,(H,13,15,16).
What are the key properties of 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile?
2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 231.65 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 86625764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).