2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile

C20H18N6O — CID 18517025

IUPAC2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cccnc1
InChIInChI=1S/C20H18N6O/c21-12-16-14-23-20(25-19(16)15-2-1-7-22-13-15)24-17-3-5-18(6-4-17)26-8-10-27-11-9-26/h1-7,13-14H,8-11H2,(H,23,24,25)
InChIKeyNVOXPFQFVKAGTL-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile

2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile (PubChem CID 18517025) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
PubChem CID18517025
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cccnc1
InChIInChI=1S/C20H18N6O/c21-12-16-14-23-20(25-19(16)15-2-1-7-22-13-15)24-17-3-5-18(6-4-17)26-8-10-27-11-9-26/h1-7,13-14H,8-11H2,(H,23,24,25)
InChIKeyNVOXPFQFVKAGTL-UHFFFAOYSA-N
XLogP2.99
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile (CID 18517025) is 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile is N#Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cccnc1.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is NVOXPFQFVKAGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-12-16-14-23-20(25-19(16)15-2-1-7-22-13-15)24-17-3-5-18(6-4-17)26-8-10-27-11-9-26/h1-7,13-14H,8-11H2,(H,23,24,25).
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile?
2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18517025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).