N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine

C19H17N5O2 — CID 6220123

IUPACN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cccc(/C=N\Nc2ncnc3c2[nH]c2ccccc23)c1OC
InChIInChI=1S/C19H17N5O2/c1-25-15-9-5-6-12(18(15)26-2)10-22-24-19-17-16(20-11-21-19)13-7-3-4-8-14(13)23-17/h3-11,23H,1-2H3,(H,20,21,24)/b22-10-
InChIKeyMIHFBVVYKDWFRK-YVNNLAQVSA-N
MW347.38 g/mol
LogP3.57
Rot. Bonds5

About N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine

N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 6220123) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID6220123
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cccc(/C=N\Nc2ncnc3c2[nH]c2ccccc23)c1OC
InChIInChI=1S/C19H17N5O2/c1-25-15-9-5-6-12(18(15)26-2)10-22-24-19-17-16(20-11-21-19)13-7-3-4-8-14(13)23-17/h3-11,23H,1-2H3,(H,20,21,24)/b22-10-
InChIKeyMIHFBVVYKDWFRK-YVNNLAQVSA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dimethoxyphenyl)methylideneamino]-7-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 4973329
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 6218691
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076349
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6802187
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene
CID 143204728
N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944182
2-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrimidin-6-one
CID 5335657
N-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 3712194
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]aniline
CID 110504926
N-pentyl-5H-pyrimido[5,4-b]indol-4-amine
CID 2018302
2-methoxy-6-[(E)-[(7-methylthieno[3,2-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135613728

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine (CID 6220123) is N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine is COc1cccc(/C=N\Nc2ncnc3c2[nH]c2ccccc23)c1OC.
What is the InChIKey of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is MIHFBVVYKDWFRK-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-25-15-9-5-6-12(18(15)26-2)10-22-24-19-17-16(20-11-21-19)13-7-3-4-8-14(13)23-17/h3-11,23H,1-2H3,(H,20,21,24)/b22-10-.
What are the key properties of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine?
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 347.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 6220123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).