6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine

C13H17ClN6S — CID 122671787

IUPAC6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(NCc2cnc(C)nc2)n1
InChIInChI=1S/C13H17ClN6S/c1-3-4-21-13-19-11(14)10(15)12(20-13)18-7-9-5-16-8(2)17-6-9/h5-6H,3-4,7,15H2,1-2H3,(H,18,19,20)
InChIKeyFACAHUFBMGKRCZ-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.92
Rot. Bonds6

About 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine

6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine (PubChem CID 122671787) has the molecular formula C13H17ClN6S and a molecular weight of 324.84 g/mol. Its IUPAC name is 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
PubChem CID122671787
Molecular FormulaC13H17ClN6S
Molecular Weight324.84 g/mol
Exact Mass324.09
IUPAC Name6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(NCc2cnc(C)nc2)n1
InChIInChI=1S/C13H17ClN6S/c1-3-4-21-13-19-11(14)10(15)12(20-13)18-7-9-5-16-8(2)17-6-9/h5-6H,3-4,7,15H2,1-2H3,(H,18,19,20)
InChIKeyFACAHUFBMGKRCZ-UHFFFAOYSA-N
XLogP2.92
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine (CID 122671787) is 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine is CCCSc1nc(Cl)c(N)c(NCc2cnc(C)nc2)n1.
What is the InChIKey of 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
The InChIKey is FACAHUFBMGKRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6S/c1-3-4-21-13-19-11(14)10(15)12(20-13)18-7-9-5-16-8(2)17-6-9/h5-6H,3-4,7,15H2,1-2H3,(H,18,19,20).
What are the key properties of 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine?
6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine has a molecular weight of 324.84 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 122671787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).