4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one

C19H21N3O2S — CID 135521435

IUPAC4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1
InChIInChI=1S/C19H21N3O2S/c1-12-9-17(24)21-18(20-12)25-11-13(23)10-16-19(2,3)14-7-5-6-8-15(14)22(16)4/h5-10H,11H2,1-4H3,(H,20,21,24)/b16-10-
InChIKeyZOOONLBCMHMUGR-YBEGLDIGSA-N
MW355.46 g/mol
LogP3.05
Rot. Bonds4

About 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135521435) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135521435
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1
InChIInChI=1S/C19H21N3O2S/c1-12-9-17(24)21-18(20-12)25-11-13(23)10-16-19(2,3)14-7-5-6-8-15(14)22(16)4/h5-10H,11H2,1-4H3,(H,20,21,24)/b16-10-
InChIKeyZOOONLBCMHMUGR-YBEGLDIGSA-N
XLogP3.05
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one (CID 135521435) is 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1.
What is the InChIKey of 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZOOONLBCMHMUGR-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-9-17(24)21-18(20-12)25-11-13(23)10-16-19(2,3)14-7-5-6-8-15(14)22(16)4/h5-10H,11H2,1-4H3,(H,20,21,24)/b16-10-.
What are the key properties of 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 355.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135521435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).