(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide

C11H15ClN4OS — CID 6476886

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide
SMILESCCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C11H15ClN4OS/c1-3-16(2)10(17)5-4-6-18-11-14-8(12)7-9(13)15-11/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/b5-4+
InChIKeySMEXPIBTHBJCLQ-SNAWJCMRSA-N
MW286.79 g/mol
LogP1.84
Rot. Bonds5

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide (PubChem CID 6476886) has the molecular formula C11H15ClN4OS and a molecular weight of 286.79 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide
PubChem CID6476886
Molecular FormulaC11H15ClN4OS
Molecular Weight286.79 g/mol
Exact Mass286.07
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide
SMILESCCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C11H15ClN4OS/c1-3-16(2)10(17)5-4-6-18-11-14-8(12)7-9(13)15-11/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/b5-4+
InChIKeySMEXPIBTHBJCLQ-SNAWJCMRSA-N
XLogP1.84
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine
CID 115279575
(E)-3-(2-chloro-4-pyridinyl)-N-ethyl-N-methylprop-2-enamide
CID 75362919
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
CID 77075238
2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde
CID 57100919
2-amino-6-chloro-N-methyl-N-(2-methylbutyl)pyridine-4-carboxamide
CID 62155974
(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one
CID 157430349
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8806601
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
CID 18799647
2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate
CID 127259110
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide (CID 6476886) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide is CCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide?
The InChIKey is SMEXPIBTHBJCLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15ClN4OS/c1-3-16(2)10(17)5-4-6-18-11-14-8(12)7-9(13)15-11/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/b5-4+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide has a molecular weight of 286.79 g/mol, XLogP of 1.84, 5 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-N-ethyl-N-methylbut-2-enamide is sourced from PubChem (CID 6476886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).