2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol

C19H16N4O3 — CID 135770959

IUPAC2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)c(O)c1
InChIInChI=1S/C19H16N4O3/c1-11(13-8-7-12(25-2)9-15(13)24)22-23-19-18-17(20-10-21-19)14-5-3-4-6-16(14)26-18/h3-10,24H,1-2H3,(H,20,21,23)/b22-11+
InChIKeyKOMFGRDZHUWOPG-SSDVNMTOSA-N
MW348.36 g/mol
LogP3.93
Rot. Bonds4

About 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol

2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135770959) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135770959
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)c(O)c1
InChIInChI=1S/C19H16N4O3/c1-11(13-8-7-12(25-2)9-15(13)24)22-23-19-18-17(20-10-21-19)14-5-3-4-6-16(14)26-18/h3-10,24H,1-2H3,(H,20,21,23)/b22-11+
InChIKeyKOMFGRDZHUWOPG-SSDVNMTOSA-N
XLogP3.93
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023464
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023507
4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135770978
5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol
CID 135846545
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
CID 664112
N-(3,4,5-trimethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 31054972
4-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 135800451
2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
CID 135684918
4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
CID 24761188
4-(4-methoxyphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 39742965
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
5-methoxy-2-[(E)-C-methyl-N-[2-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 135614035

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135770959) is 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol is COc1ccc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)c(O)c1.
What is the InChIKey of 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is KOMFGRDZHUWOPG-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11(13-8-7-12(25-2)9-15(13)24)22-23-19-18-17(20-10-21-19)14-5-3-4-6-16(14)26-18/h3-10,24H,1-2H3,(H,20,21,23)/b22-11+.
What are the key properties of 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 348.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135770959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).