4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile

C15H14ClN5O — CID 87644759

IUPAC4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H14ClN5O/c16-14-13(9-17)15(19-10-18-14)20-11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,10H,5-8H2,(H,18,19,20)
InChIKeySKMLGIQVVGMTJE-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.58
Rot. Bonds3

About 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile

4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile (PubChem CID 87644759) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile
PubChem CID87644759
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H14ClN5O/c16-14-13(9-17)15(19-10-18-14)20-11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,10H,5-8H2,(H,18,19,20)
InChIKeySKMLGIQVVGMTJE-UHFFFAOYSA-N
XLogP2.58
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carbonitrile
CID 71418634
5-(4-morpholin-4-ylanilino)pyridine-2-carbonitrile
CID 115487689
3-bromo-5-chloro-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 114837087
N-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 993401
ethane;6-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 143267063
4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile
CID 87643524
5-amino-6-(4-pyrrolidin-1-ylanilino)pyridine-3-carbonitrile
CID 103468392
4-morpholin-4-yl-N-phenylaniline
CID 159018746
6-chloro-N-(4-morpholin-4-ylphenyl)pyridazin-3-amine
CID 60674960
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
5-bromo-3-N-(4-morpholin-4-ylphenyl)pyrazine-2,3-diamine
CID 152621698
8-N-(4-morpholin-4-ylphenyl)-6-N-phenyl-9-propan-2-ylpurine-6,8-diamine
CID 117092748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile (CID 87644759) is 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile is N#Cc1c(Cl)ncnc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile?
The InChIKey is SKMLGIQVVGMTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-14-13(9-17)15(19-10-18-14)20-11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,10H,5-8H2,(H,18,19,20).
What are the key properties of 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile?
4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile has a molecular weight of 315.76 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 87644759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).