2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile

C15H12ClN5O — CID 156562048

IUPAC2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ccc(C#N)cc1Nc1nc(Cl)ncc1C#N
InChIInChI=1S/C15H12ClN5O/c1-9(2)22-13-4-3-10(6-17)5-12(13)20-14-11(7-18)8-19-15(16)21-14/h3-5,8-9H,1-2H3,(H,19,20,21)
InChIKeyDWLUTGTTXQMRBB-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.40
Rot. Bonds4

About 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile

2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile (PubChem CID 156562048) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
PubChem CID156562048
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ccc(C#N)cc1Nc1nc(Cl)ncc1C#N
InChIInChI=1S/C15H12ClN5O/c1-9(2)22-13-4-3-10(6-17)5-12(13)20-14-11(7-18)8-19-15(16)21-14/h3-5,8-9H,1-2H3,(H,19,20,21)
InChIKeyDWLUTGTTXQMRBB-UHFFFAOYSA-N
XLogP3.40
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile
CID 155291869
2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile
CID 146277764
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
2-chloro-4-(ethylamino)pyrimidine-5-carbonitrile
CID 22390612
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
CID 47077641
N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 156562115
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
2-chloro-4-(1H-indazol-5-ylamino)pyrimidine-5-carbonitrile
CID 170994334
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
6-[(2-propan-2-yloxynaphthalen-1-yl)methylamino]pyridine-3-carbonitrile
CID 133477779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile (CID 156562048) is 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile is CC(C)Oc1ccc(C#N)cc1Nc1nc(Cl)ncc1C#N.
What is the InChIKey of 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is DWLUTGTTXQMRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-9(2)22-13-4-3-10(6-17)5-12(13)20-14-11(7-18)8-19-15(16)21-14/h3-5,8-9H,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile?
2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 156562048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).