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

C13H19ClN4OS — CID 6476887

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide
SMILESCCN(CC)C(=O)/C=C/C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C13H19ClN4OS/c1-4-18(5-2)12(19)7-6-9(3)20-13-16-10(14)8-11(15)17-13/h6-9H,4-5H2,1-3H3,(H2,15,16,17)/b7-6+
InChIKeyPUIUVVGYMSCPOK-VOTSOKGWSA-N
MW314.84 g/mol
LogP2.62
Rot. Bonds6

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

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide (PubChem CID 6476887) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide
PubChem CID6476887
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide
SMILESCCN(CC)C(=O)/C=C/C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C13H19ClN4OS/c1-4-18(5-2)12(19)7-6-9(3)20-13-16-10(14)8-11(15)17-13/h6-9H,4-5H2,1-3H3,(H2,15,16,17)/b7-6+
InChIKeyPUIUVVGYMSCPOK-VOTSOKGWSA-N
XLogP2.62
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.62
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-diethylpent-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

(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
(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
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4317303

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide (CID 6476887) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide is CCN(CC)C(=O)/C=C/C(C)Sc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide?
The InChIKey is PUIUVVGYMSCPOK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19ClN4OS/c1-4-18(5-2)12(19)7-6-9(3)20-13-16-10(14)8-11(15)17-13/h6-9H,4-5H2,1-3H3,(H2,15,16,17)/b7-6+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide has a molecular weight of 314.84 g/mol, XLogP of 2.62, 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-diethylpent-2-enamide is sourced from PubChem (CID 6476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).