4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one

C16H20N4O3 — CID 152778090

IUPAC4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
SMILESCCCCCCOc1cccc(-c2nc(N)c(N=O)c(=O)[nH]2)c1
InChIInChI=1S/C16H20N4O3/c1-2-3-4-5-9-23-12-8-6-7-11(10-12)15-18-14(17)13(20-22)16(21)19-15/h6-8,10H,2-5,9H2,1H3,(H3,17,18,19,21)
InChIKeyNTVOACFIKGIXMB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.38
Rot. Bonds8

About 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one

4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one (PubChem CID 152778090) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
PubChem CID152778090
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
SMILESCCCCCCOc1cccc(-c2nc(N)c(N=O)c(=O)[nH]2)c1
InChIInChI=1S/C16H20N4O3/c1-2-3-4-5-9-23-12-8-6-7-11(10-12)15-18-14(17)13(20-22)16(21)19-15/h6-8,10H,2-5,9H2,1H3,(H3,17,18,19,21)
InChIKeyNTVOACFIKGIXMB-UHFFFAOYSA-N
XLogP3.38
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-diamino-2-(3-hexoxyphenyl)-1H-pyrimidin-6-one
CID 152771806
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
6-heptoxy-5-nitrosopyrimidine-2,4-diamine
CID 5329580
3-octoxy-5-(3-pentoxyphenyl)pyridazine
CID 19103382
3-hexoxy-5-(3-hexoxyphenyl)pyridazine
CID 19103412
4,5-difluoro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 115911975
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
4-amino-2-(2,4-dimethoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
CID 152778061
5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 82005589
4-(3-octadecoxyphenyl)phenol
CID 91091323

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one (CID 152778090) is 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one is CCCCCCOc1cccc(-c2nc(N)c(N=O)c(=O)[nH]2)c1.
What is the InChIKey of 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one?
The InChIKey is NTVOACFIKGIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-3-4-5-9-23-12-8-6-7-11(10-12)15-18-14(17)13(20-22)16(21)19-15/h6-8,10H,2-5,9H2,1H3,(H3,17,18,19,21).
What are the key properties of 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one?
4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one has a molecular weight of 316.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-hexoxyphenyl)-5-nitroso-1H-pyrimidin-6-one is sourced from PubChem (CID 152778090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).