(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone

C16H18N4O4 — CID 150971762

IUPAC(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone
SMILESCC(C)COc1c(C(=O)c2c(N)ccnc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-9(2)8-24-15-10(4-3-5-12(15)20(22)23)14(21)13-11(17)6-7-19-16(13)18/h3-7,9H,8H2,1-2H3,(H4,17,18,19)
InChIKeyLOGJMPZDUWPRKG-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.42
Rot. Bonds6

About (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone

(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone (PubChem CID 150971762) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone
PubChem CID150971762
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone
SMILESCC(C)COc1c(C(=O)c2c(N)ccnc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-9(2)8-24-15-10(4-3-5-12(15)20(22)23)14(21)13-11(17)6-7-19-16(13)18/h3-7,9H,8H2,1-2H3,(H4,17,18,19)
InChIKeyLOGJMPZDUWPRKG-UHFFFAOYSA-N
XLogP2.42
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
CID 107859998
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
CID 71490496
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
CID 4940473
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
CID 107155337
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135

Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone?
The IUPAC name of (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone (CID 150971762) is (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone.
What is the SMILES notation for (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone?
The canonical SMILES for (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone is CC(C)COc1c(C(=O)c2c(N)ccnc2N)cccc1[N+](=O)[O-].
What is the InChIKey of (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone?
The InChIKey is LOGJMPZDUWPRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-9(2)8-24-15-10(4-3-5-12(15)20(22)23)14(21)13-11(17)6-7-19-16(13)18/h3-7,9H,8H2,1-2H3,(H4,17,18,19).
What are the key properties of (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone?
(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone has a molecular weight of 330.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone is sourced from PubChem (CID 150971762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).