1H-cyclohepta[d]pyrimidine-9-carboxamide

C10H9N3O — CID 143790279

IUPAC1H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESNC(=O)C1=C2NC=NC=C2C=CC=C1
InChIInChI=1S/C10H9N3O/c11-10(14)8-4-2-1-3-7-5-12-6-13-9(7)8/h1-6H,(H2,11,14)(H,12,13)
InChIKeyZYBNMIZXYYRNEP-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.37
Rot. Bonds1

About 1H-cyclohepta[d]pyrimidine-9-carboxamide

1H-cyclohepta[d]pyrimidine-9-carboxamide (PubChem CID 143790279) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 1H-cyclohepta[d]pyrimidine-9-carboxamide.

Molecular Properties

Compound Name1H-cyclohepta[d]pyrimidine-9-carboxamide
PubChem CID143790279
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name1H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESNC(=O)C1=C2NC=NC=C2C=CC=C1
InChIInChI=1S/C10H9N3O/c11-10(14)8-4-2-1-3-7-5-12-6-13-9(7)8/h1-6H,(H2,11,14)(H,12,13)
InChIKeyZYBNMIZXYYRNEP-UHFFFAOYSA-N
XLogP0.37
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-cyclohepta[d]pyrimidine-9-carboxamide?
The IUPAC name of 1H-cyclohepta[d]pyrimidine-9-carboxamide (CID 143790279) is 1H-cyclohepta[d]pyrimidine-9-carboxamide.
What is the SMILES notation for 1H-cyclohepta[d]pyrimidine-9-carboxamide?
The canonical SMILES for 1H-cyclohepta[d]pyrimidine-9-carboxamide is NC(=O)C1=C2NC=NC=C2C=CC=C1.
What is the InChIKey of 1H-cyclohepta[d]pyrimidine-9-carboxamide?
The InChIKey is ZYBNMIZXYYRNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-10(14)8-4-2-1-3-7-5-12-6-13-9(7)8/h1-6H,(H2,11,14)(H,12,13).
What are the key properties of 1H-cyclohepta[d]pyrimidine-9-carboxamide?
1H-cyclohepta[d]pyrimidine-9-carboxamide has a molecular weight of 187.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclohepta[d]pyrimidine-9-carboxamide is sourced from PubChem (CID 143790279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).