2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane

C23H37N3O2 — CID 145481638

IUPAC2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane
SMILESCCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C.COC(C)(C)C
InChIInChI=1S/C18H25N3O.C5H12O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15;1-5(2,3)6-4/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22);1-4H3
InChIKeyAPINLEZOFDSGAM-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.99
Rot. Bonds6

About 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane

2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane (PubChem CID 145481638) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane
PubChem CID145481638
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane
SMILESCCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C.COC(C)(C)C
InChIInChI=1S/C18H25N3O.C5H12O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15;1-5(2,3)6-4/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22);1-4H3
InChIKeyAPINLEZOFDSGAM-UHFFFAOYSA-N
XLogP3.99
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one
CID 145481639

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane?
The IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane (CID 145481638) is 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane.
What is the SMILES notation for 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane?
The canonical SMILES for 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane is CCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C.COC(C)(C)C.
What is the InChIKey of 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane?
The InChIKey is APINLEZOFDSGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.C5H12O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15;1-5(2,3)6-4/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22);1-4H3.
What are the key properties of 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane?
2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane has a molecular weight of 387.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane is sourced from PubChem (CID 145481638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).