2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C21H26N6O — CID 123696799

IUPAC2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILES[H]/N=C(\c1ccccc1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C
InChIInChI=1S/C21H26N6O/c1-5-16-21(28)26(4)17-12-24-19(25-20(17)27(16)13(2)3)15(11-22)18(23)14-9-7-6-8-10-14/h6-13,15-16,22-23H,5H2,1-4H3/b22-11+,23-18+
InChIKeyOIFVTCIJGYHDFE-ZKNHDNAPSA-N
MW378.48 g/mol
LogP3.25
Rot. Bonds6

About 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 123696799) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID123696799
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILES[H]/N=C(\c1ccccc1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C
InChIInChI=1S/C21H26N6O/c1-5-16-21(28)26(4)17-12-24-19(25-20(17)27(16)13(2)3)15(11-22)18(23)14-9-7-6-8-10-14/h6-13,15-16,22-23H,5H2,1-4H3/b22-11+,23-18+
InChIKeyOIFVTCIJGYHDFE-ZKNHDNAPSA-N
XLogP3.25
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
CID 76778028
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
1-[4-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-pyridinyl]ethylcarbamic acid
CID 67369407
(7R)-7-ethyl-5-methyl-2-(2-phenyl-4,5-dihydroimidazol-1-yl)-8-propan-2-yl-7H-pteridin-6-one
CID 58405577
[4-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-pyridinyl]methylcarbamic acid
CID 70922068
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1H-pyrazol-5-yl)-1,2,4-triazol-1-yl]-7H-pteridin-6-one
CID 58405692
7-ethyl-5-methyl-8-propan-2-yl-2-[4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]-7H-pteridin-6-one
CID 67260275
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 67261109
7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 67253848
8-(1-cyclopropylethyl)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 76777977
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 123696799) is 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is [H]/N=C(\c1ccccc1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C.
What is the InChIKey of 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is OIFVTCIJGYHDFE-ZKNHDNAPSA-N. The full InChI is InChI=1S/C21H26N6O/c1-5-16-21(28)26(4)17-12-24-19(25-20(17)27(16)13(2)3)15(11-22)18(23)14-9-7-6-8-10-14/h6-13,15-16,22-23H,5H2,1-4H3/b22-11+,23-18+.
What are the key properties of 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 378.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 123696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).