4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine

C9H12N2 — CID 91364002

IUPAC4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
SMILESC1=CCC2NC=NCC2C=C1
InChIInChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-4,7-9H,5-6H2,(H,10,11)
InChIKeyZAFGCBHHHNJEPC-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.12
Rot. Bonds

About 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine

4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine (PubChem CID 91364002) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
PubChem CID91364002
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
SMILESC1=CCC2NC=NCC2C=C1
InChIInChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-4,7-9H,5-6H2,(H,10,11)
InChIKeyZAFGCBHHHNJEPC-UHFFFAOYSA-N
XLogP1.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4,4a,8a-Tetrahydroquinazoline
CID 17911504
10-Methyl-5-propan-2-yl-7,9-diazabicyclo[4.3.1]deca-2,4,7-triene
CID 91183552
(8aS)-1,4,4a,8a-tetrahydroquinazoline
CID 91496825
(4S)-4,6-dimethyl-3,4,4a,8a-tetrahydroquinazoline
CID 91805248
6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
CID 163745590
1,4,4a,5,8,8a-Hexahydroquinazolin-3-ium
CID 173071818
1,4,4a,5,8,8a-Hexahydroquinazoline
CID 173071819

Frequently Asked Questions

What is the IUPAC name of 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The IUPAC name of 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine (CID 91364002) is 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine is C1=CCC2NC=NCC2C=C1.
What is the InChIKey of 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The InChIKey is ZAFGCBHHHNJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-4,7-9H,5-6H2,(H,10,11).
What are the key properties of 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine has a molecular weight of 148.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 91364002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).