4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C17H21ClFN5S — CID 15567763

IUPAC4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccc(F)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C17H21ClFN5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(18)21-17(22-16)20-11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyUTLKTRVVFAXPRE-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 15567763) has the molecular formula C17H21ClFN5S and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID15567763
Molecular FormulaC17H21ClFN5S
Molecular Weight381.91 g/mol
Exact Mass381.12
IUPAC Name4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccc(F)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C17H21ClFN5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(18)21-17(22-16)20-11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyUTLKTRVVFAXPRE-UHFFFAOYSA-N
XLogP3.35
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 15567763) is 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is CSc1c(Cl)nc(NCc2ccc(F)cc2)nc1N1CCN(C)CC1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is UTLKTRVVFAXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(18)21-17(22-16)20-11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 381.91 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 15567763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).