N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

C19H17N5O3 — CID 3791951

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cc(Nc2ncnc3c2[nH]c2ccc(C)cc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O3/c1-10-4-5-13-12(6-10)17-18(22-13)19(21-9-20-17)23-14-8-16(27-3)15(24(25)26)7-11(14)2/h4-9,22H,1-3H3,(H,20,21,23)
InChIKeyHXTBOVKNZZYLKV-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.39
Rot. Bonds4

About N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 3791951) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID3791951
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cc(Nc2ncnc3c2[nH]c2ccc(C)cc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O3/c1-10-4-5-13-12(6-10)17-18(22-13)19(21-9-20-17)23-14-8-16(27-3)15(24(25)26)7-11(14)2/h4-9,22H,1-3H3,(H,20,21,23)
InChIKeyHXTBOVKNZZYLKV-UHFFFAOYSA-N
XLogP4.39
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.39
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

2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
CID 3750166
9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 3774931
N-(4,5-dimethoxy-2-methylphenyl)-3-nitropyridin-2-amine
CID 40677036
N-(2,4-dimethylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22525693
N-(2,5-dibromophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962103
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
N-(5-methoxy-2-methyl-4-nitrophenyl)formamide
CID 168654239
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
N-(2,6-difluorophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962098
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (CID 3791951) is N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is COc1cc(Nc2ncnc3c2[nH]c2ccc(C)cc23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is HXTBOVKNZZYLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-10-4-5-13-12(6-10)17-18(22-13)19(21-9-20-17)23-14-8-16(27-3)15(24(25)26)7-11(14)2/h4-9,22H,1-3H3,(H,20,21,23).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 363.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 3791951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).