methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate

C11H14ClN3O2S — CID 6476889

IUPACmethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C11H14ClN3O2S/c1-6(4-10(16)17-3)7(2)18-11-14-8(12)5-9(13)15-11/h4-5,7H,1-3H3,(H2,13,14,15)/b6-4+
InChIKeyBVFHBLZGWPZTRX-GQCTYLIASA-N
MW287.77 g/mol
LogP2.31
Rot. Bonds4

About methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate

methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate (PubChem CID 6476889) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
PubChem CID6476889
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Namemethyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C11H14ClN3O2S/c1-6(4-10(16)17-3)7(2)18-11-14-8(12)5-9(13)15-11/h4-5,7H,1-3H3,(H2,13,14,15)/b6-4+
InChIKeyBVFHBLZGWPZTRX-GQCTYLIASA-N
XLogP2.31
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
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
fluoro (Z)-2-[(E)-1-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylbut-1-enyl]sulfanylbut-2-enoate
CID 168229402
4-(4,6-Dichloropyrimidin-2-ylsulfanyl)but-2-enoic acid ethylester
CID 129708057
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
(4-Amino-6-chloro-2-pyrimidinylthio)acetic acid ethyl ester
CID 54015358
Methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
CID 54421402

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate (CID 6476889) is methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate is COC(=O)/C=C(\C)C(C)Sc1nc(N)cc(Cl)n1.
What is the InChIKey of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
The InChIKey is BVFHBLZGWPZTRX-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-6(4-10(16)17-3)7(2)18-11-14-8(12)5-9(13)15-11/h4-5,7H,1-3H3,(H2,13,14,15)/b6-4+.
What are the key properties of methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate has a molecular weight of 287.77 g/mol, XLogP of 2.31, 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)sulfanyl-3-methylpent-2-enoate is sourced from PubChem (CID 6476889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).