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

C12H15ClN4O2S — CID 6476881

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCOCC2)n1
InChIInChI=1S/C12H15ClN4O2S/c13-9-8-10(14)16-12(15-9)20-7-1-2-11(18)17-3-5-19-6-4-17/h1-2,8H,3-7H2,(H2,14,15,16)/b2-1+
InChIKeyRGXUICXYKYYAAM-OWOJBTEDSA-N
MW314.80 g/mol
LogP1.22
Rot. Bonds4

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

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one (PubChem CID 6476881) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one
PubChem CID6476881
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCOCC2)n1
InChIInChI=1S/C12H15ClN4O2S/c13-9-8-10(14)16-12(15-9)20-7-1-2-11(18)17-3-5-19-6-4-17/h1-2,8H,3-7H2,(H2,14,15,16)/b2-1+
InChIKeyRGXUICXYKYYAAM-OWOJBTEDSA-N
XLogP1.22
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 16322610
(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-(1-piperidyl)but-2-en-1-one
CID 6476880
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
(E)-N,N-Dipropyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6476885
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-N-ethyl-N-methyl-but-2-enamide
CID 6476886
(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-pentenamide
CID 6476887

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one (CID 6476881) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one is Nc1cc(Cl)nc(SC/C=C/C(=O)N2CCOCC2)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one?
The InChIKey is RGXUICXYKYYAAM-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c13-9-8-10(14)16-12(15-9)20-7-1-2-11(18)17-3-5-19-6-4-17/h1-2,8H,3-7H2,(H2,14,15,16)/b2-1+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one has a molecular weight of 314.80 g/mol, XLogP of 1.22, 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-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 6476881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).