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

C16H21Cl2N7OS — CID 166465067

IUPAC6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(N2CCN(CCN)CC2)nc(N)c(Sc2ccnc(Cl)c2Cl)c1=O
InChIInChI=1S/C16H21Cl2N7OS/c1-23-15(26)12(27-10-2-4-21-13(18)11(10)17)14(20)22-16(23)25-8-6-24(5-3-19)7-9-25/h2,4H,3,5-9,19-20H2,1H3
InChIKeyDZWXHYVUWUPSSJ-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.30
Rot. Bonds5

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

6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (PubChem CID 166465067) has the molecular formula C16H21Cl2N7OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
PubChem CID166465067
Molecular FormulaC16H21Cl2N7OS
Molecular Weight430.37 g/mol
Exact Mass429.09
IUPAC Name6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(N2CCN(CCN)CC2)nc(N)c(Sc2ccnc(Cl)c2Cl)c1=O
InChIInChI=1S/C16H21Cl2N7OS/c1-23-15(26)12(27-10-2-4-21-13(18)11(10)17)14(20)22-16(23)25-8-6-24(5-3-19)7-9-25/h2,4H,3,5-9,19-20H2,1H3
InChIKeyDZWXHYVUWUPSSJ-UHFFFAOYSA-N
XLogP1.30
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (CID 166465067) is 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is Cn1c(N2CCN(CCN)CC2)nc(N)c(Sc2ccnc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is DZWXHYVUWUPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N7OS/c1-23-15(26)12(27-10-2-4-21-13(18)11(10)17)14(20)22-16(23)25-8-6-24(5-3-19)7-9-25/h2,4H,3,5-9,19-20H2,1H3.
What are the key properties of 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 430.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 166465067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).