6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine

C14H16F2N4S — CID 161234449

IUPAC6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(N)c(N)c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H16F2N4S/c1-2-5-21-14-19-11(12(17)13(18)20-14)7-8-3-4-9(15)10(16)6-8/h3-4,6H,2,5,7,17H2,1H3,(H2,18,19,20)
InChIKeyUZELENYTXUIJPG-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.01
Rot. Bonds5

About 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine

6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine (PubChem CID 161234449) has the molecular formula C14H16F2N4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
PubChem CID161234449
Molecular FormulaC14H16F2N4S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(N)c(N)c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H16F2N4S/c1-2-5-21-14-19-11(12(17)13(18)20-14)7-8-3-4-9(15)10(16)6-8/h3-4,6H,2,5,7,17H2,1H3,(H2,18,19,20)
InChIKeyUZELENYTXUIJPG-UHFFFAOYSA-N
XLogP3.01
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine (CID 161234449) is 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine is CCCSc1nc(N)c(N)c(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The InChIKey is UZELENYTXUIJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4S/c1-2-5-21-14-19-11(12(17)13(18)20-14)7-8-3-4-9(15)10(16)6-8/h3-4,6H,2,5,7,17H2,1H3,(H2,18,19,20).
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine has a molecular weight of 310.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 161234449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).