4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one

C16H22N4O2 — CID 152771806

IUPAC4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1cccc(-c2nc(N)c(N)c(=O)[nH]2)c1
InChIInChI=1S/C16H22N4O2/c1-2-3-4-5-9-22-12-8-6-7-11(10-12)15-19-14(18)13(17)16(21)20-15/h6-8,10H,2-5,9,17H2,1H3,(H3,18,19,20,21)
InChIKeyBVLBQHFYHLYAFJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.56
Rot. Bonds7

About 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one

4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 152771806) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one
PubChem CID152771806
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1cccc(-c2nc(N)c(N)c(=O)[nH]2)c1
InChIInChI=1S/C16H22N4O2/c1-2-3-4-5-9-22-12-8-6-7-11(10-12)15-19-14(18)13(17)16(21)20-15/h6-8,10H,2-5,9,17H2,1H3,(H3,18,19,20,21)
InChIKeyBVLBQHFYHLYAFJ-UHFFFAOYSA-N
XLogP2.56
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
CID 152778090
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
1,3-dihexadecoxybenzene
CID 12686834
ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
CID 54850308
4,5-difluoro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 115911975
5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 82005589
4-(3-octadecoxyphenyl)phenol
CID 91091323
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
3-octoxy-5-(3-pentoxyphenyl)pyridazine
CID 19103382
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
3-hexoxy-5-(3-hexoxyphenyl)pyridazine
CID 19103412

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one (CID 152771806) is 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one is CCCCCCOc1cccc(-c2nc(N)c(N)c(=O)[nH]2)c1.
What is the InChIKey of 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is BVLBQHFYHLYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-3-4-5-9-22-12-8-6-7-11(10-12)15-19-14(18)13(17)16(21)20-15/h6-8,10H,2-5,9,17H2,1H3,(H3,18,19,20,21).
What are the key properties of 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one?
4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 302.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 152771806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).