2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine

C15H16ClF2N3 — CID 80973758

IUPAC2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H16ClF2N3/c1-8-12(16)20-14(15(2,3)4)21-13(8)19-9-5-6-10(17)11(18)7-9/h5-7H,1-4H3,(H,19,20,21)
InChIKeyFFYAOTUCPGWDNO-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.76
Rot. Bonds2

About 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine

2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine (PubChem CID 80973758) has the molecular formula C15H16ClF2N3 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
PubChem CID80973758
Molecular FormulaC15H16ClF2N3
Molecular Weight311.76 g/mol
Exact Mass311.10
IUPAC Name2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H16ClF2N3/c1-8-12(16)20-14(15(2,3)4)21-13(8)19-9-5-6-10(17)11(18)7-9/h5-7H,1-4H3,(H,19,20,21)
InChIKeyFFYAOTUCPGWDNO-UHFFFAOYSA-N
XLogP4.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine (CID 80973758) is 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine?
The InChIKey is FFYAOTUCPGWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3/c1-8-12(16)20-14(15(2,3)4)21-13(8)19-9-5-6-10(17)11(18)7-9/h5-7H,1-4H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine has a molecular weight of 311.76 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80973758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).