benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine

C14H19N3O2 — CID 170308571

IUPACbenzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
SMILESC1CN=C2NCCCN2C1.O=C(O)c1ccccc1
InChIInChI=1S/C7H13N3.C7H6O2/c1-3-8-7-9-4-2-6-10(7)5-1;8-7(9)6-4-2-1-3-5-6/h1-6H2,(H,8,9);1-5H,(H,8,9)
InChIKeyZMXOOUUOYYPMAZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.43
Rot. Bonds1

About benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine

benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine (PubChem CID 170308571) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine.

Molecular Properties

Compound Namebenzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
PubChem CID170308571
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namebenzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
SMILESC1CN=C2NCCCN2C1.O=C(O)c1ccccc1
InChIInChI=1S/C7H13N3.C7H6O2/c1-3-8-7-9-4-2-6-10(7)5-1;8-7(9)6-4-2-1-3-5-6/h1-6H2,(H,8,9);1-5H,(H,8,9)
InChIKeyZMXOOUUOYYPMAZ-UHFFFAOYSA-N
XLogP1.43
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine?
The IUPAC name of benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine (CID 170308571) is benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine.
What is the SMILES notation for benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine?
The canonical SMILES for benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine is C1CN=C2NCCCN2C1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine?
The InChIKey is ZMXOOUUOYYPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.C7H6O2/c1-3-8-7-9-4-2-6-10(7)5-1;8-7(9)6-4-2-1-3-5-6/h1-6H2,(H,8,9);1-5H,(H,8,9).
What are the key properties of benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine?
benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine has a molecular weight of 261.32 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine is sourced from PubChem (CID 170308571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).