4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C19H20BrN5S — CID 136640141

IUPAC4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1ccncn1)nn2C
InChIInChI=1S/C19H20BrN5S/c1-11-8-13(20)4-5-14(11)18-16-17(15-6-7-21-10-22-15)24-25(3)19(16)23-12(2)9-26-18/h4-8,10,12,18,23H,9H2,1-3H3
InChIKeyAMFQBWOORAJJPO-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.58
Rot. Bonds2

About 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136640141) has the molecular formula C19H20BrN5S and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID136640141
Molecular FormulaC19H20BrN5S
Molecular Weight430.38 g/mol
Exact Mass429.06
IUPAC Name4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1ccncn1)nn2C
InChIInChI=1S/C19H20BrN5S/c1-11-8-13(20)4-5-14(11)18-16-17(15-6-7-21-10-22-15)24-25(3)19(16)23-12(2)9-26-18/h4-8,10,12,18,23H,9H2,1-3H3
InChIKeyAMFQBWOORAJJPO-UHFFFAOYSA-N
XLogP4.58
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136640141) is 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is Cc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1ccncn1)nn2C.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is AMFQBWOORAJJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5S/c1-11-8-13(20)4-5-14(11)18-16-17(15-6-7-21-10-22-15)24-25(3)19(16)23-12(2)9-26-18/h4-8,10,12,18,23H,9H2,1-3H3.
What are the key properties of 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 430.38 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136640141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).