2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C18H26N4S — CID 42909717

IUPAC2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C18H26N4S/c1-12-5-6-14-15(11-12)23-18-16(14)17(19-13(2)20-18)22-8-4-7-21(3)9-10-22/h12H,4-11H2,1-3H3
InChIKeyWRGUQRQGJDPLEC-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.27
Rot. Bonds1

About 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42909717) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42909717
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C18H26N4S/c1-12-5-6-14-15(11-12)23-18-16(14)17(19-13(2)20-18)22-8-4-7-21(3)9-10-22/h12H,4-11H2,1-3H3
InChIKeyWRGUQRQGJDPLEC-UHFFFAOYSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
4-[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 1452133
(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 6598775
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42909717) is 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WRGUQRQGJDPLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-12-5-6-14-15(11-12)23-18-16(14)17(19-13(2)20-18)22-8-4-7-21(3)9-10-22/h12H,4-11H2,1-3H3.
What are the key properties of 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 330.50 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42909717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).