(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide

C12H17ClN4OS — CID 6475111

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H17ClN4OS/c1-3-17(4-2)11(18)6-5-7-19-12-15-9(13)8-10(14)16-12/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)/b6-5+
InChIKeyWSYFORMNOZEAEJ-AATRIKPKSA-N
MW300.82 g/mol
LogP2.23
Rot. Bonds6

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide (PubChem CID 6475111) has the molecular formula C12H17ClN4OS and a molecular weight of 300.82 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide
PubChem CID6475111
Molecular FormulaC12H17ClN4OS
Molecular Weight300.82 g/mol
Exact Mass300.08
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H17ClN4OS/c1-3-17(4-2)11(18)6-5-7-19-12-15-9(13)8-10(14)16-12/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)/b6-5+
InChIKeyWSYFORMNOZEAEJ-AATRIKPKSA-N
XLogP2.23
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.82
LogP ≤ 52.23
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-N,N-diethylbut-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 857392
(E)-N,N-Dimethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475110
(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
(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
(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-N,N-diethylbut-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide (CID 6475111) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide is CCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide?
The InChIKey is WSYFORMNOZEAEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17ClN4OS/c1-3-17(4-2)11(18)6-5-7-19-12-15-9(13)8-10(14)16-12/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)/b6-5+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide has a molecular weight of 300.82 g/mol, XLogP of 2.23, 6 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,N-diethylbut-2-enamide is sourced from PubChem (CID 6475111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).