4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine

C12H11ClF2N4 — CID 99985850

IUPAC4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccccc2)nc(Cl)nc1C(F)F
InChIInChI=1S/C12H11ClF2N4/c13-12-18-9(10(14)15)8(16)11(19-12)17-6-7-4-2-1-3-5-7/h1-5,10H,6,16H2,(H,17,18,19)
InChIKeyIWCCNTWDDSSOGD-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.26
Rot. Bonds4

About 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine

4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine (PubChem CID 99985850) has the molecular formula C12H11ClF2N4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
PubChem CID99985850
Molecular FormulaC12H11ClF2N4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccccc2)nc(Cl)nc1C(F)F
InChIInChI=1S/C12H11ClF2N4/c13-12-18-9(10(14)15)8(16)11(19-12)17-6-7-4-2-1-3-5-7/h1-5,10H,6,16H2,(H,17,18,19)
InChIKeyIWCCNTWDDSSOGD-UHFFFAOYSA-N
XLogP3.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine (CID 99985850) is 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine is Nc1c(NCc2ccccc2)nc(Cl)nc1C(F)F.
What is the InChIKey of 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine?
The InChIKey is IWCCNTWDDSSOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4/c13-12-18-9(10(14)15)8(16)11(19-12)17-6-7-4-2-1-3-5-7/h1-5,10H,6,16H2,(H,17,18,19).
What are the key properties of 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine?
4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine has a molecular weight of 284.70 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 99985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).