N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide

C11H10N4O4 — CID 136740741

IUPACN-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide
SMILESCOc1ccc(-c2cc(=O)[nH]c(N[N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10N4O4/c1-19-8-4-2-7(3-5-8)9-6-10(16)13-11(12-9)14-15(17)18/h2-6H,1H3,(H2,12,13,14,16)
InChIKeyPHHVODOQEDXBLA-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.05
Rot. Bonds4

About N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide

N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide (PubChem CID 136740741) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide
PubChem CID136740741
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC NameN-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide
SMILESCOc1ccc(-c2cc(=O)[nH]c(N[N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10N4O4/c1-19-8-4-2-7(3-5-8)9-6-10(16)13-11(12-9)14-15(17)18/h2-6H,1H3,(H2,12,13,14,16)
InChIKeyPHHVODOQEDXBLA-UHFFFAOYSA-N
XLogP1.05
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780123
2-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 135727215
2-(2-bromoanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136741078
4-(4-methoxyphenyl)-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136741173
4-(4-methoxyphenyl)-2-(naphthalen-1-ylamino)-1H-pyrimidin-6-one
CID 136778881
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788418
2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788312
N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide
CID 136690815
N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
CID 136668766
2-[2-(4-methoxyphenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135406996
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide?
The IUPAC name of N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide (CID 136740741) is N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide is COc1ccc(-c2cc(=O)[nH]c(N[N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide?
The InChIKey is PHHVODOQEDXBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-19-8-4-2-7(3-5-8)9-6-10(16)13-11(12-9)14-15(17)18/h2-6H,1H3,(H2,12,13,14,16).
What are the key properties of N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide?
N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide has a molecular weight of 262.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide is sourced from PubChem (CID 136740741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).