4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid

C19H21N5O4 — CID 22525998

IUPAC4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O4/c25-19(26)14-6-8-15(9-7-14)23-18-16(24(27)28)17(21-12-22-18)20-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H,25,26)(H2,20,21,22,23)
InChIKeyNVSHGFLDTLXIJR-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.13
Rot. Bonds8

About 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22525998) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22525998
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O4/c25-19(26)14-6-8-15(9-7-14)23-18-16(24(27)28)17(21-12-22-18)20-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H,25,26)(H2,20,21,22,23)
InChIKeyNVSHGFLDTLXIJR-UHFFFAOYSA-N
XLogP4.13
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
N'-[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22525943
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22525998) is 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NVSHGFLDTLXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c25-19(26)14-6-8-15(9-7-14)23-18-16(24(27)28)17(21-12-22-18)20-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H,25,26)(H2,20,21,22,23).
What are the key properties of 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 383.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).