5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine

C18H34FN3O — CID 144566937

IUPAC5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
SMILESC.C.CC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2.CCNC
InChIInChI=1S/C13H17FN2O.C3H9N.2CH4/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12;1-3-4-2;;/h4,6-8,11H,5H2,1-3H3,(H,15,16,17);4H,3H2,1-2H3;2*1H4
InChIKeyHTSIHFSIQRAKDP-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.45
Rot. Bonds2

About 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine

5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine (PubChem CID 144566937) has the molecular formula C18H34FN3O and a molecular weight of 327.49 g/mol. Its IUPAC name is 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine.

Molecular Properties

Compound Name5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
PubChem CID144566937
Molecular FormulaC18H34FN3O
Molecular Weight327.49 g/mol
Exact Mass327.27
IUPAC Name5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
SMILESC.C.CC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2.CCNC
InChIInChI=1S/C13H17FN2O.C3H9N.2CH4/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12;1-3-4-2;;/h4,6-8,11H,5H2,1-3H3,(H,15,16,17);4H,3H2,1-2H3;2*1H4
InChIKeyHTSIHFSIQRAKDP-UHFFFAOYSA-N
XLogP4.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine with MolForge

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Related Compounds

5-Fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
CID 144566938
ethane;(E)-1-fluoroprop-1-ene;5-methyl-2-[(E)-3-methylpent-1-enyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;propane
CID 142948393
4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
CID 145481585
2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 145481609

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine?
The IUPAC name of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine (CID 144566937) is 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine.
What is the SMILES notation for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine?
The canonical SMILES for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine is C.C.CC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2.CCNC.
What is the InChIKey of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine?
The InChIKey is HTSIHFSIQRAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O.C3H9N.2CH4/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12;1-3-4-2;;/h4,6-8,11H,5H2,1-3H3,(H,15,16,17);4H,3H2,1-2H3;2*1H4.
What are the key properties of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine?
5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine has a molecular weight of 327.49 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine is sourced from PubChem (CID 144566937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).