4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one

C9H13N3OS — CID 83871658

IUPAC4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one
SMILESCNc1nc(=O)[nH]c2c1CCSCC2
InChIInChI=1S/C9H13N3OS/c1-10-8-6-2-4-14-5-3-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyUBOFMFJIBSQYNU-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.64
Rot. Bonds1

About 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one

4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one (PubChem CID 83871658) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one
PubChem CID83871658
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one
SMILESCNc1nc(=O)[nH]c2c1CCSCC2
InChIInChI=1S/C9H13N3OS/c1-10-8-6-2-4-14-5-3-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyUBOFMFJIBSQYNU-UHFFFAOYSA-N
XLogP0.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83862595
6-methyl-4-(methylamino)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 83862269
2-oxo-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-4-carbaldehyde
CID 83871751
4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine
CID 83871710
4-(cyclopropylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83863252
4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
CID 83871510
5-amino-6-methyl-4-(methylamino)-1H-pyrimidin-2-one
CID 131028516
4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871671
4-(methylaminomethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83846400
4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102417
4-(methylaminomethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one
CID 83871375
4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102383

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one (CID 83871658) is 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one is CNc1nc(=O)[nH]c2c1CCSCC2.
What is the InChIKey of 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one?
The InChIKey is UBOFMFJIBSQYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-8-6-2-4-14-5-3-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one?
4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one has a molecular weight of 211.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 83871658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).