6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine

C10H4ClF5N4 — CID 115564038

IUPAC6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4ClF5N4/c11-9-7(17)10(19-1-18-9)20-8-5(15)3(13)2(12)4(14)6(8)16/h1H,17H2,(H,18,19,20)
InChIKeyBUIMAUQAVVOTFE-UHFFFAOYSA-N
MW310.61 g/mol
LogP3.15
Rot. Bonds2

About 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine

6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine (PubChem CID 115564038) has the molecular formula C10H4ClF5N4 and a molecular weight of 310.61 g/mol. Its IUPAC name is 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine
PubChem CID115564038
Molecular FormulaC10H4ClF5N4
Molecular Weight310.61 g/mol
Exact Mass310.00
IUPAC Name6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4ClF5N4/c11-9-7(17)10(19-1-18-9)20-8-5(15)3(13)2(12)4(14)6(8)16/h1H,17H2,(H,18,19,20)
InChIKeyBUIMAUQAVVOTFE-UHFFFAOYSA-N
XLogP3.15
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine
CID 115564740
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
6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine
CID 139313936
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
[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)phenyl]methanol
CID 11587245
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
6-chloro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 60726133
6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
CID 55144269
6-chloro-4-N-(4-chloro-3-methylphenyl)pyrimidine-4,5-diamine
CID 86022400

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine (CID 115564038) is 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine?
The InChIKey is BUIMAUQAVVOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF5N4/c11-9-7(17)10(19-1-18-9)20-8-5(15)3(13)2(12)4(14)6(8)16/h1H,17H2,(H,18,19,20).
What are the key properties of 6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine has a molecular weight of 310.61 g/mol, XLogP of 3.15, 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-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 115564038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).