7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one

C27H31N5O — CID 123855928

IUPAC7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one
SMILESC=C(C=CCC)C1=CC(C)C=CN1c1ncc2c(n1)N(c1ccccc1)C(CC)C(=O)N2C
InChIInChI=1S/C27H31N5O/c1-6-8-12-20(4)23-17-19(3)15-16-31(23)27-28-18-24-25(29-27)32(21-13-10-9-11-14-21)22(7-2)26(33)30(24)5/h8-19,22H,4,6-7H2,1-3,5H3
InChIKeyXQHWBYLPUIUIPT-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.75
Rot. Bonds6

About 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one

7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one (PubChem CID 123855928) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one.

Molecular Properties

Compound Name7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one
PubChem CID123855928
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one
SMILESC=C(C=CCC)C1=CC(C)C=CN1c1ncc2c(n1)N(c1ccccc1)C(CC)C(=O)N2C
InChIInChI=1S/C27H31N5O/c1-6-8-12-20(4)23-17-19(3)15-16-31(23)27-28-18-24-25(29-27)32(21-13-10-9-11-14-21)22(7-2)26(33)30(24)5/h8-19,22H,4,6-7H2,1-3,5H3
InChIKeyXQHWBYLPUIUIPT-UHFFFAOYSA-N
XLogP5.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-chloro-7-ethyl-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405293
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-pyrimidin-5-yl-7H-pteridin-6-one
CID 71602829
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
2-chloro-7-ethyl-5-methyl-8-(3-pyrimidin-5-ylphenyl)-7H-pteridin-6-one
CID 58405320
8-amino-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one;hydrochloride
CID 67260078
(7R)-7-ethyl-5-methyl-2-(2-phenyl-4,5-dihydroimidazol-1-yl)-8-propan-2-yl-7H-pteridin-6-one
CID 58405577
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 123696799
8-(1-cyclopropylethyl)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 76777977

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one?
The IUPAC name of 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one (CID 123855928) is 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one.
What is the SMILES notation for 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one?
The canonical SMILES for 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one is C=C(C=CCC)C1=CC(C)C=CN1c1ncc2c(n1)N(c1ccccc1)C(CC)C(=O)N2C.
What is the InChIKey of 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one?
The InChIKey is XQHWBYLPUIUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-6-8-12-20(4)23-17-19(3)15-16-31(23)27-28-18-24-25(29-27)32(21-13-10-9-11-14-21)22(7-2)26(33)30(24)5/h8-19,22H,4,6-7H2,1-3,5H3.
What are the key properties of 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one?
7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one has a molecular weight of 441.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(2-hexa-1,3-dien-2-yl-4-methyl-4H-pyridin-1-yl)-5-methyl-8-phenyl-7H-pteridin-6-one is sourced from PubChem (CID 123855928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).