2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile

C17H9Cl3N4 — CID 166632141

IUPAC2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H9Cl3N4/c18-11-3-1-2-9(4-11)15-14(8-21)16(24-17(22)23-15)10-5-12(19)7-13(20)6-10/h1-7H,(H2,22,23,24)
InChIKeyPMBXKIWJJWYXHO-UHFFFAOYSA-N
MW375.65 g/mol
LogP5.22
Rot. Bonds2

About 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile

2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile (PubChem CID 166632141) has the molecular formula C17H9Cl3N4 and a molecular weight of 375.65 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile
PubChem CID166632141
Molecular FormulaC17H9Cl3N4
Molecular Weight375.65 g/mol
Exact Mass373.99
IUPAC Name2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H9Cl3N4/c18-11-3-1-2-9(4-11)15-14(8-21)16(24-17(22)23-15)10-5-12(19)7-13(20)6-10/h1-7H,(H2,22,23,24)
InChIKeyPMBXKIWJJWYXHO-UHFFFAOYSA-N
XLogP5.22
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile (CID 166632141) is 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is PMBXKIWJJWYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N4/c18-11-3-1-2-9(4-11)15-14(8-21)16(24-17(22)23-15)10-5-12(19)7-13(20)6-10/h1-7H,(H2,22,23,24).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile?
2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 375.65 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-6-(3,5-dichlorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166632141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).