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

C19H16ClN5O3 — CID 23481676

IUPACN-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O3/c1-28-16-7-6-13(20)10-14(16)23-18-17(25(26)27)19(22-11-21-18)24-9-8-12-4-2-3-5-15(12)24/h2-7,10-11H,8-9H2,1H3,(H,21,22,23)
InChIKeyNBJJXBNJWBLEGE-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.48
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23481676) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23481676
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O3/c1-28-16-7-6-13(20)10-14(16)23-18-17(25(26)27)19(22-11-21-18)24-9-8-12-4-2-3-5-15(12)24/h2-7,10-11H,8-9H2,1H3,(H,21,22,23)
InChIKeyNBJJXBNJWBLEGE-UHFFFAOYSA-N
XLogP4.48
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
N-(2,5-difluorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481857
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481732
6-(2,3-dihydroindol-1-yl)-4-N-(2-methoxyphenyl)pyrimidine-4,5-diamine
CID 22543245
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484858
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481841
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine (CID 23481676) is N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine is COc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is NBJJXBNJWBLEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-28-16-7-6-13(20)10-14(16)23-18-17(25(26)27)19(22-11-21-18)24-9-8-12-4-2-3-5-15(12)24/h2-7,10-11H,8-9H2,1H3,(H,21,22,23).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine?
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 397.82 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23481676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).