6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one

C17H22Cl2N6OS — CID 166465184

IUPAC6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
SMILESCn1c(N2CCN(CCN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C17H22Cl2N6OS/c1-23-16(26)14(27-12-4-2-3-11(18)13(12)19)15(21)22-17(23)25-9-7-24(6-5-20)8-10-25/h2-4H,5-10,20-21H2,1H3
InChIKeyZKTIPSAZAHJTEL-UHFFFAOYSA-N
MW429.38 g/mol
LogP1.90
Rot. Bonds5

About 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one

6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one (PubChem CID 166465184) has the molecular formula C17H22Cl2N6OS and a molecular weight of 429.38 g/mol. Its IUPAC name is 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
PubChem CID166465184
Molecular FormulaC17H22Cl2N6OS
Molecular Weight429.38 g/mol
Exact Mass428.10
IUPAC Name6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
SMILESCn1c(N2CCN(CCN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C17H22Cl2N6OS/c1-23-16(26)14(27-12-4-2-3-11(18)13(12)19)15(21)22-17(23)25-9-7-24(6-5-20)8-10-25/h2-4H,5-10,20-21H2,1H3
InChIKeyZKTIPSAZAHJTEL-UHFFFAOYSA-N
XLogP1.90
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one (CID 166465184) is 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one is Cn1c(N2CCN(CCN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The InChIKey is ZKTIPSAZAHJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6OS/c1-23-16(26)14(27-12-4-2-3-11(18)13(12)19)15(21)22-17(23)25-9-7-24(6-5-20)8-10-25/h2-4H,5-10,20-21H2,1H3.
What are the key properties of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one has a molecular weight of 429.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 166465184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).