6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine

C11H9ClF2N4 — CID 139313936

IUPAC6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NC1=C(F)C=CCC=C1F
InChIInChI=1S/C11H9ClF2N4/c12-10-8(15)11(17-5-16-10)18-9-6(13)3-1-2-4-7(9)14/h1,3-5H,2,15H2,(H,16,17,18)
InChIKeyBIDMWZHCWFVNHE-UHFFFAOYSA-N
MW270.67 g/mol
LogP3.12
Rot. Bonds2

About 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine

6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine (PubChem CID 139313936) has the molecular formula C11H9ClF2N4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine
PubChem CID139313936
Molecular FormulaC11H9ClF2N4
Molecular Weight270.67 g/mol
Exact Mass270.05
IUPAC Name6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NC1=C(F)C=CCC=C1F
InChIInChI=1S/C11H9ClF2N4/c12-10-8(15)11(17-5-16-10)18-9-6(13)3-1-2-4-7(9)14/h1,3-5H,2,15H2,(H,16,17,18)
InChIKeyBIDMWZHCWFVNHE-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine
CID 115564038
4-N-(4-aminophenyl)-6-chloropyrimidine-4,5-diamine
CID 143942387
6-chloro-4-N-(2-chloro-6-methylphenyl)pyrimidine-4,5-diamine
CID 66251442
6-chloro-4-N-(3-fluoro-2-methylphenyl)pyrimidine-4,5-diamine
CID 63022392
[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)phenyl]methanol
CID 11587245
4-(2-tert-butylhydrazinyl)-6-chloropyrimidin-5-amine
CID 23477594
6-chloro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477466
6-chloro-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5-diamine
CID 23477554
6-chloro-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5-diamine
CID 23477635
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
6-chloro-4-N-(4-chloro-3-methylphenyl)pyrimidine-4,5-diamine
CID 86022400
6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
CID 55144269

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine (CID 139313936) is 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NC1=C(F)C=CCC=C1F.
What is the InChIKey of 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine?
The InChIKey is BIDMWZHCWFVNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N4/c12-10-8(15)11(17-5-16-10)18-9-6(13)3-1-2-4-7(9)14/h1,3-5H,2,15H2,(H,16,17,18).
What are the key properties of 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine?
6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine has a molecular weight of 270.67 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 139313936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).