(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide

C15H23N3O3S — CID 74229464

IUPAC(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide
SMILESCOc1ncc(/C=C\C(=O)NCCSC(C)(C)C)c(OC)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)22-9-8-16-12(19)7-6-11-10-17-14(21-5)18-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,16,19)/b7-6-
InChIKeyDSPWAVZHWCVSFQ-SREVYHEPSA-N
MW325.43 g/mol
LogP2.15
Rot. Bonds7

About (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide

(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide (PubChem CID 74229464) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide
PubChem CID74229464
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide
SMILESCOc1ncc(/C=C\C(=O)NCCSC(C)(C)C)c(OC)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)22-9-8-16-12(19)7-6-11-10-17-14(21-5)18-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,16,19)/b7-6-
InChIKeyDSPWAVZHWCVSFQ-SREVYHEPSA-N
XLogP2.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide (CID 74229464) is (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide is COc1ncc(/C=C\C(=O)NCCSC(C)(C)C)c(OC)n1.
What is the InChIKey of (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide?
The InChIKey is DSPWAVZHWCVSFQ-SREVYHEPSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)22-9-8-16-12(19)7-6-11-10-17-14(21-5)18-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,16,19)/b7-6-.
What are the key properties of (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide?
(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide has a molecular weight of 325.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 74229464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).