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

C18H15N5O4 — CID 3774931

IUPAC9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(Nc2ncnc3c2[nH]c2cccc(OC)c23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O4/c1-26-10-6-7-11(13(8-10)23(24)25)22-18-17-16(19-9-20-18)15-12(21-17)4-3-5-14(15)27-2/h3-9,21H,1-2H3,(H,19,20,22)
InChIKeyUIMWHJOOHQUWJO-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.78
Rot. Bonds5

About 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine

9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 3774931) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID3774931
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(Nc2ncnc3c2[nH]c2cccc(OC)c23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O4/c1-26-10-6-7-11(13(8-10)23(24)25)22-18-17-16(19-9-20-18)15-12(21-17)4-3-5-14(15)27-2/h3-9,21H,1-2H3,(H,19,20,22)
InChIKeyUIMWHJOOHQUWJO-UHFFFAOYSA-N
XLogP3.78
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
CID 3750166
N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 3791951
N-(4-methoxy-2-nitrophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 3743434
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3707688
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 3774931) is 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine is COc1ccc(Nc2ncnc3c2[nH]c2cccc(OC)c23)c([N+](=O)[O-])c1.
What is the InChIKey of 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is UIMWHJOOHQUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-26-10-6-7-11(13(8-10)23(24)25)22-18-17-16(19-9-20-18)15-12(21-17)4-3-5-14(15)27-2/h3-9,21H,1-2H3,(H,19,20,22).
What are the key properties of 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine?
9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 365.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 3774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).