(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one

C13H17ClN4OS — CID 6476880

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCCCC2)n1
InChIInChI=1S/C13H17ClN4OS/c14-10-9-11(15)17-13(16-10)20-8-4-5-12(19)18-6-2-1-3-7-18/h4-5,9H,1-3,6-8H2,(H2,15,16,17)/b5-4+
InChIKeyMYLWROYTHQFZIO-SNAWJCMRSA-N
MW312.83 g/mol
LogP2.37
Rot. Bonds4

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one (PubChem CID 6476880) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one
PubChem CID6476880
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCCCC2)n1
InChIInChI=1S/C13H17ClN4OS/c14-10-9-11(15)17-13(16-10)20-8-4-5-12(19)18-6-2-1-3-7-18/h4-5,9H,1-3,6-8H2,(H2,15,16,17)/b5-4+
InChIKeyMYLWROYTHQFZIO-SNAWJCMRSA-N
XLogP2.37
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one with MolForge

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Related Compounds

(E)-N,N-Dimethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475110
(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475111
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 646575
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 3173019
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16305279
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 652687
(E)-N-Ethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475112
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 6476879
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-morpholino-but-2-en-1-one
CID 6476881
4-Pyrimidinamine, 6-chloro-2-[[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butenyl]thio]-
CID 6476882
(E)-N-allyl-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-N-methyl-but-2-enamide
CID 6476884

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one (CID 6476880) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one is Nc1cc(Cl)nc(SC/C=C/C(=O)N2CCCCC2)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one?
The InChIKey is MYLWROYTHQFZIO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-10-9-11(15)17-13(16-10)20-8-4-5-12(19)18-6-2-1-3-7-18/h4-5,9H,1-3,6-8H2,(H2,15,16,17)/b5-4+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one has a molecular weight of 312.83 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 6476880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).