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

C10H13ClN4OS — CID 6475110

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C10H13ClN4OS/c1-15(2)9(16)4-3-5-17-10-13-7(11)6-8(12)14-10/h3-4,6H,5H2,1-2H3,(H2,12,13,14)/b4-3+
InChIKeyATRVJRPEWVFALJ-ONEGZZNKSA-N
MW272.76 g/mol
LogP1.45
Rot. Bonds4

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

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide (PubChem CID 6475110) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide
PubChem CID6475110
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C10H13ClN4OS/c1-15(2)9(16)4-3-5-17-10-13-7(11)6-8(12)14-10/h3-4,6H,5H2,1-2H3,(H2,12,13,14)/b4-3+
InChIKeyATRVJRPEWVFALJ-ONEGZZNKSA-N
XLogP1.45
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.45
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

(E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)thio]-2-butenoic acid methyl ester
CID 6475109
(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
6-Chloro-2-[(1-but-2-enyl)thio]-4-pyrimidinamine
CID 6475108
Methyl 4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
CID 470516
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide (CID 6475110) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide is CN(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,N-dimethylbut-2-enamide?
The InChIKey is ATRVJRPEWVFALJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c1-15(2)9(16)4-3-5-17-10-13-7(11)6-8(12)14-10/h3-4,6H,5H2,1-2H3,(H2,12,13,14)/b4-3+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide has a molecular weight of 272.76 g/mol, XLogP of 1.45, 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-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 6475110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).