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

C18H25N3O — CID 145481639

IUPAC2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C
InChIInChI=1S/C18H25N3O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22)
InChIKeyNTVXXKDHMWIADZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.56
Rot. Bonds6

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

2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 145481639) has the molecular formula C18H25N3O and a molecular weight of 299.42 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.

Molecular Properties

Compound Name2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID145481639
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C
InChIInChI=1S/C18H25N3O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22)
InChIKeyNTVXXKDHMWIADZ-UHFFFAOYSA-N
XLogP2.56
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,6-trimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 137021895
4-methyl-5-prop-2-enyl-2-propyl-1H-pyrimidin-6-one
CID 137277384
5-(2-Methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
CID 70008594
5-Tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
CID 70009396
(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide
CID 126660188
8-Ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
CID 137127233
4-(3,5-dimethylocta-2,4-dien-2-yl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 137127237
2-methyl-7,8-dihydro-3H-quinazolin-4-one
CID 137247970
2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one
CID 142146993
2,7-Dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one
CID 142146994
ethane;4-ethenyl-2-methyl-5-prop-1-en-2-yl-1H-pyrimidin-6-one
CID 143124846
2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane
CID 143175089

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?
The IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one (CID 145481639) is 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one.
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?
The canonical SMILES for 2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one is CCN(C)CCc1nc(CC2=CC=CCC=C2)[nH]c(=O)c1C.
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?
The InChIKey is NTVXXKDHMWIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-21(3)12-11-16-14(2)18(22)20-17(19-16)13-15-9-7-5-6-8-10-15/h5,7-10H,4,6,11-13H2,1-3H3,(H,19,20,22).
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-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 299.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 145481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).