2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C14H22N2O2 — CID 136963754

IUPAC2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCC(C)(OC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C14H22N2O2/c1-4-14(2,18-3)13-15-11-9-7-5-6-8-10(11)12(17)16-13/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyGPSTULOKLHTYIG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.31
Rot. Bonds3

About 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136963754) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136963754
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCC(C)(OC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C14H22N2O2/c1-4-14(2,18-3)13-15-11-9-7-5-6-8-10(11)12(17)16-13/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyGPSTULOKLHTYIG-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one with MolForge

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Related Compounds

5-iodo-2-(2-methoxybutan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136963868
2-(2-phenylpropan-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135969124
2-methoxy-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135995422
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-(2-methoxybutan-2-yl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136963738
5-bromo-4-cyclopropyl-2-(2-methoxybutan-2-yl)-1H-pyrimidin-6-one
CID 136964065
5-(2-hydroxyethyl)-2-(2-methoxybutan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136983389
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
2-(1-methoxycyclopentyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136773820
2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136997664
2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779858
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136963754) is 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CCC(C)(OC)c1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is GPSTULOKLHTYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-14(2,18-3)13-15-11-9-7-5-6-8-10(11)12(17)16-13/h4-9H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136963754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).