(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C13H18ClN5OS — CID 6476879

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CSc2nc(N)cc(Cl)n2)CC1
InChIInChI=1S/C13H18ClN5OS/c1-18-4-6-19(7-5-18)12(20)3-2-8-21-13-16-10(14)9-11(15)17-13/h2-3,9H,4-8H2,1H3,(H2,15,16,17)/b3-2+
InChIKeyVUOXNQPUPDHCQF-NSCUHMNNSA-N
MW327.84 g/mol
LogP1.13
Rot. Bonds4

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 6476879) has the molecular formula C13H18ClN5OS and a molecular weight of 327.84 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID6476879
Molecular FormulaC13H18ClN5OS
Molecular Weight327.84 g/mol
Exact Mass327.09
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CSc2nc(N)cc(Cl)n2)CC1
InChIInChI=1S/C13H18ClN5OS/c1-18-4-6-19(7-5-18)12(20)3-2-8-21-13-16-10(14)9-11(15)17-13/h2-3,9H,4-8H2,1H3,(H2,15,16,17)/b3-2+
InChIKeyVUOXNQPUPDHCQF-NSCUHMNNSA-N
XLogP1.13
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 6476879) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C(=O)/C=C/CSc2nc(N)cc(Cl)n2)CC1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is VUOXNQPUPDHCQF-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18ClN5OS/c1-18-4-6-19(7-5-18)12(20)3-2-8-21-13-16-10(14)9-11(15)17-13/h2-3,9H,4-8H2,1H3,(H2,15,16,17)/b3-2+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 327.84 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 6476879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).