N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine

C22H23N5O3 — CID 23481732

IUPACN-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O3/c1-2-3-14-30-18-10-8-17(9-11-18)25-21-20(27(28)29)22(24-15-23-21)26-13-12-16-6-4-5-7-19(16)26/h4-11,15H,2-3,12-14H2,1H3,(H,23,24,25)
InChIKeyVARARCUOCCGEIH-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.00
Rot. Bonds8

About N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine

N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23481732) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23481732
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O3/c1-2-3-14-30-18-10-8-17(9-11-18)25-21-20(27(28)29)22(24-15-23-21)26-13-12-16-6-4-5-7-19(16)26/h4-11,15H,2-3,12-14H2,1H3,(H,23,24,25)
InChIKeyVARARCUOCCGEIH-UHFFFAOYSA-N
XLogP5.00
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484858
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481676
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
N-(2,5-difluorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481857
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine (CID 23481732) is N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine is CCCCOc1ccc(Nc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is VARARCUOCCGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-3-14-30-18-10-8-17(9-11-18)25-21-20(27(28)29)22(24-15-23-21)26-13-12-16-6-4-5-7-19(16)26/h4-11,15H,2-3,12-14H2,1H3,(H,23,24,25).
What are the key properties of N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 405.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).