2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C20H19F3N4S — CID 24911426

IUPAC2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1cccn1-c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H19F3N4S/c1-28-19-24-11-14-12-26(10-8-18(14)25-19)13-17-3-2-9-27(17)16-6-4-15(5-7-16)20(21,22)23/h2-7,9,11H,8,10,12-13H2,1H3
InChIKeyFJYGUMGONNLTMY-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.57
Rot. Bonds4

About 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24911426) has the molecular formula C20H19F3N4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24911426
Molecular FormulaC20H19F3N4S
Molecular Weight404.46 g/mol
Exact Mass404.13
IUPAC Name2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1cccn1-c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H19F3N4S/c1-28-19-24-11-14-12-26(10-8-18(14)25-19)13-17-3-2-9-27(17)16-6-4-15(5-7-16)20(21,22)23/h2-7,9,11H,8,10,12-13H2,1H3
InChIKeyFJYGUMGONNLTMY-UHFFFAOYSA-N
XLogP4.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910796
6-[(2-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913379
6-[(2-fluoro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913085
2-methylsulfanyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928187
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928964
2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 24929300
6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929216
6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
4-methyl-2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24909119
6-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915416
5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
CID 24928418
6-[(4-methyl-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917074

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24911426) is 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1cccn1-c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is FJYGUMGONNLTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4S/c1-28-19-24-11-14-12-26(10-8-18(14)25-19)13-17-3-2-9-27(17)16-6-4-15(5-7-16)20(21,22)23/h2-7,9,11H,8,10,12-13H2,1H3.
What are the key properties of 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 404.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).