4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine

C14H16ClN5O2 — CID 140626273

IUPAC4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
SMILESCCCCc1cc(Cl)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16ClN5O2/c1-2-3-4-9-8-13(15)19-14(17-9)18-10-5-6-11(16)12(7-10)20(21)22/h5-8H,2-4,16H2,1H3,(H,17,18,19)
InChIKeyCZRMSCVOCOLKQW-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.71
Rot. Bonds6

About 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine

4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine (PubChem CID 140626273) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
PubChem CID140626273
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
SMILESCCCCc1cc(Cl)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16ClN5O2/c1-2-3-4-9-8-13(15)19-14(17-9)18-10-5-6-11(16)12(7-10)20(21)22/h5-8H,2-4,16H2,1H3,(H,17,18,19)
InChIKeyCZRMSCVOCOLKQW-UHFFFAOYSA-N
XLogP3.71
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 134324541
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 140625428
N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
N-(4-butylphenyl)-4-chloro-6-methylpyrimidin-2-amine
CID 12578912
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine (CID 140626273) is 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine is CCCCc1cc(Cl)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The InChIKey is CZRMSCVOCOLKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-2-3-4-9-8-13(15)19-14(17-9)18-10-5-6-11(16)12(7-10)20(21)22/h5-8H,2-4,16H2,1H3,(H,17,18,19).
What are the key properties of 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine has a molecular weight of 321.77 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 140626273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).