1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine

C15H16N4OS — CID 142897456

IUPAC1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
SMILESCSc1ncc2c(n1)N(C)N=C(c1ccccc1C)OC2
InChIInChI=1S/C15H16N4OS/c1-10-6-4-5-7-12(10)14-18-19(2)13-11(9-20-14)8-16-15(17-13)21-3/h4-8H,9H2,1-3H3
InChIKeyNPWJBVGMOMQTFC-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.84
Rot. Bonds2

About 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine

1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine (PubChem CID 142897456) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine.

Molecular Properties

Compound Name1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
PubChem CID142897456
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
SMILESCSc1ncc2c(n1)N(C)N=C(c1ccccc1C)OC2
InChIInChI=1S/C15H16N4OS/c1-10-6-4-5-7-12(10)14-18-19(2)13-11(9-20-14)8-16-15(17-13)21-3/h4-8H,9H2,1-3H3
InChIKeyNPWJBVGMOMQTFC-UHFFFAOYSA-N
XLogP2.84
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540326
N-methyl-4-(2-methylphenyl)-2-methylsulfanylpyrimidin-5-amine
CID 23512569
4-(2-methylphenyl)-2-methylsulfanylpyrimidine
CID 71185326
1-(2,2-difluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540075
6-[[6-(2,3-dimethylphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914429
3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
CID 10019651
6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 68927411
8-ethyl-6-(2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178580
2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
CID 158641124
8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503185
6-[(2-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913379
2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 174169434

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine?
The IUPAC name of 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine (CID 142897456) is 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine.
What is the SMILES notation for 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine?
The canonical SMILES for 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine is CSc1ncc2c(n1)N(C)N=C(c1ccccc1C)OC2.
What is the InChIKey of 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine?
The InChIKey is NPWJBVGMOMQTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-10-6-4-5-7-12(10)14-18-19(2)13-11(9-20-14)8-16-15(17-13)21-3/h4-8H,9H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine?
1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine has a molecular weight of 300.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine is sourced from PubChem (CID 142897456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).