2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide

C12H17N3O5S2 — CID 143790160

IUPAC2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESCS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCCC2C(N)=O
InChIInChI=1S/C12H17N3O5S2/c1-21(17,18)11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)22(2,19)20/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyHJVCCZWNJPOLGZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.42
Rot. Bonds3

About 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide

2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide (PubChem CID 143790160) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
PubChem CID143790160
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESCS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCCC2C(N)=O
InChIInChI=1S/C12H17N3O5S2/c1-21(17,18)11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)22(2,19)20/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyHJVCCZWNJPOLGZ-UHFFFAOYSA-N
XLogP-0.42
TPSA137.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The IUPAC name of 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide (CID 143790160) is 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The canonical SMILES for 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide is CS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCCC2C(N)=O.
What is the InChIKey of 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The InChIKey is HJVCCZWNJPOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S2/c1-21(17,18)11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)22(2,19)20/h7H,3-6H2,1-2H3,(H2,13,16).
What are the key properties of 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide has a molecular weight of 347.42 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide is sourced from PubChem (CID 143790160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).