1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid

C12H16N4O4 — CID 61292190

IUPAC1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ncc([N+](=O)[O-])cn2)CCCCCC1
InChIInChI=1S/C12H16N4O4/c17-10(18)12(5-3-1-2-4-6-12)15-11-13-7-9(8-14-11)16(19)20/h7-8H,1-6H2,(H,17,18)(H,13,14,15)
InChIKeyVKMQMENEQAMGGR-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.97
Rot. Bonds4

About 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid

1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 61292190) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID61292190
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ncc([N+](=O)[O-])cn2)CCCCCC1
InChIInChI=1S/C12H16N4O4/c17-10(18)12(5-3-1-2-4-6-12)15-11-13-7-9(8-14-11)16(19)20/h7-8H,1-6H2,(H,17,18)(H,13,14,15)
InChIKeyVKMQMENEQAMGGR-UHFFFAOYSA-N
XLogP1.97
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid
CID 61291427
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674
2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162217
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
CID 63749161
1-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 175245235
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 103519000
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277
1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopentane-1-carboxylic acid
CID 61292165
1-[(6-amino-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 79827812
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid (CID 61292190) is 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid is O=C(O)C1(Nc2ncc([N+](=O)[O-])cn2)CCCCCC1.
What is the InChIKey of 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is VKMQMENEQAMGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-10(18)12(5-3-1-2-4-6-12)15-11-13-7-9(8-14-11)16(19)20/h7-8H,1-6H2,(H,17,18)(H,13,14,15).
What are the key properties of 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61292190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).