2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C12H18N2O — CID 135975227

IUPAC2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C12H18N2O/c1-2-6-11-13-10-8-5-3-4-7-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyBOCBNVWZAYVZPP-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.99
Rot. Bonds2

About 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975227) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975227
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C12H18N2O/c1-2-6-11-13-10-8-5-3-4-7-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyBOCBNVWZAYVZPP-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975227) is 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is BOCBNVWZAYVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-6-11-13-10-8-5-3-4-7-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15).
What are the key properties of 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 206.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).