ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate

C15H21N3O3S — CID 90456676

IUPACethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(S(C)=O)nc1NC1CCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-13(19)9-8-11-10-16-15(22(2)20)18-14(11)17-12-6-4-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,16,17,18)/b9-8+
InChIKeyRMXFZFMCZKZGFF-CMDGGOBGSA-N
MW323.42 g/mol
LogP2.14
Rot. Bonds6

About ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate (PubChem CID 90456676) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate
PubChem CID90456676
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(S(C)=O)nc1NC1CCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-13(19)9-8-11-10-16-15(22(2)20)18-14(11)17-12-6-4-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,16,17,18)/b9-8+
InChIKeyRMXFZFMCZKZGFF-CMDGGOBGSA-N
XLogP2.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate (CID 90456676) is ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(S(C)=O)nc1NC1CCCC1.
What is the InChIKey of ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is RMXFZFMCZKZGFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-13(19)9-8-11-10-16-15(22(2)20)18-14(11)17-12-6-4-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,16,17,18)/b9-8+.
What are the key properties of ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 323.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(cyclopentylamino)-2-methylsulfinylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 90456676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).