methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate

C9H10ClN3O2S — CID 6475109

IUPACmethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C9H10ClN3O2S/c1-15-8(14)3-2-4-16-9-12-6(10)5-7(11)13-9/h2-3,5H,4H2,1H3,(H2,11,12,13)/b3-2+
InChIKeyDDNSKKGSUFXKBV-NSCUHMNNSA-N
MW259.72 g/mol
LogP1.53
Rot. Bonds4

About methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate

methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate (PubChem CID 6475109) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
PubChem CID6475109
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Namemethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C9H10ClN3O2S/c1-15-8(14)3-2-4-16-9-12-6(10)5-7(11)13-9/h2-3,5H,4H2,1H3,(H2,11,12,13)/b3-2+
InChIKeyDDNSKKGSUFXKBV-NSCUHMNNSA-N
XLogP1.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate with MolForge

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Related Compounds

(E)-N,N-Dimethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475110
2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetic acid
CID 470478
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Methyl 4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
CID 470516
methyl (E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-3-methyl-but-2-enoate
CID 6476888
methyl (E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-3-methyl-pent-2-enoate
CID 6476889
4-(4,6-Dichloropyrimidin-2-ylsulfanyl)but-2-enoic acid ethylester
CID 129708057
4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dimethylbut-2-enamide
CID 470517
Methyl 4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
CID 492827
Methyl 4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
CID 492828
Methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
CID 53878991

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate (CID 6475109) is methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate is COC(=O)/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate?
The InChIKey is DDNSKKGSUFXKBV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-15-8(14)3-2-4-16-9-12-6(10)5-7(11)13-9/h2-3,5H,4H2,1H3,(H2,11,12,13)/b3-2+.
What are the key properties of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate?
methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate has a molecular weight of 259.72 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 6475109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).