(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide

C15H16N6O2 — CID 143037444

IUPAC(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\Nc1ncnc2[nH]c3cc(OC)c(OC)cc3c12
InChIInChI=1S/C15H16N6O2/c1-22-10-5-8-9(6-11(10)23-2)21-15-13(8)14(19-7-20-15)18-4-3-12(16)17/h3-7H,1-2H3,(H3,16,17)(H2,18,19,20,21)/b4-3-
InChIKeyOKECBCJIWYWHFL-ARJAWSKDSA-N
MW312.33 g/mol
LogP1.99
Rot. Bonds5

About (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide

(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide (PubChem CID 143037444) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide
PubChem CID143037444
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\Nc1ncnc2[nH]c3cc(OC)c(OC)cc3c12
InChIInChI=1S/C15H16N6O2/c1-22-10-5-8-9(6-11(10)23-2)21-15-13(8)14(19-7-20-15)18-4-3-12(16)17/h3-7H,1-2H3,(H3,16,17)(H2,18,19,20,21)/b4-3-
InChIKeyOKECBCJIWYWHFL-ARJAWSKDSA-N
XLogP1.99
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide?
The IUPAC name of (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide (CID 143037444) is (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide?
The canonical SMILES for (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide is [H]/N=C(N)/C=C\Nc1ncnc2[nH]c3cc(OC)c(OC)cc3c12.
What is the InChIKey of (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide?
The InChIKey is OKECBCJIWYWHFL-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-22-10-5-8-9(6-11(10)23-2)21-15-13(8)14(19-7-20-15)18-4-3-12(16)17/h3-7H,1-2H3,(H3,16,17)(H2,18,19,20,21)/b4-3-.
What are the key properties of (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide?
(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide has a molecular weight of 312.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide is sourced from PubChem (CID 143037444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).