4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine

C12H11Cl2F3N4 — CID 118568059

IUPAC4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESNC1=NC(c2cccc(Cl)c2Cl)C=C(NCC(F)(F)F)N1
InChIInChI=1S/C12H11Cl2F3N4/c13-7-3-1-2-6(10(7)14)8-4-9(21-11(18)20-8)19-5-12(15,16)17/h1-4,8,19H,5H2,(H3,18,20,21)
InChIKeyWOCAWVQELQVQNK-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.95
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine

4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118568059) has the molecular formula C12H11Cl2F3N4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118568059
Molecular FormulaC12H11Cl2F3N4
Molecular Weight339.15 g/mol
Exact Mass338.03
IUPAC Name4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESNC1=NC(c2cccc(Cl)c2Cl)C=C(NCC(F)(F)F)N1
InChIInChI=1S/C12H11Cl2F3N4/c13-7-3-1-2-6(10(7)14)8-4-9(21-11(18)20-8)19-5-12(15,16)17/h1-4,8,19H,5H2,(H3,18,20,21)
InChIKeyWOCAWVQELQVQNK-UHFFFAOYSA-N
XLogP2.95
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine (CID 118568059) is 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine is NC1=NC(c2cccc(Cl)c2Cl)C=C(NCC(F)(F)F)N1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is WOCAWVQELQVQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N4/c13-7-3-1-2-6(10(7)14)8-4-9(21-11(18)20-8)19-5-12(15,16)17/h1-4,8,19H,5H2,(H3,18,20,21).
What are the key properties of 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine?
4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 339.15 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118568059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).