3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol

C19H17N5O — CID 165380711

IUPAC3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#CCO)cc21
InChIInChI=1S/C19H17N5O/c1-23(15-7-3-2-4-8-15)18-16-10-9-14(6-5-11-25)12-17(16)24(13-20)19(21)22-18/h2-4,7-10,12-13,20-21,25H,11H2,1H3/b20-13+,21-19+
InChIKeyLGRHRAHWDUPKAX-BSSBVLFISA-N
MW331.38 g/mol
LogP2.08
Rot. Bonds3

About 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol

3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol (PubChem CID 165380711) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol
PubChem CID165380711
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#CCO)cc21
InChIInChI=1S/C19H17N5O/c1-23(15-7-3-2-4-8-15)18-16-10-9-14(6-5-11-25)12-17(16)24(13-20)19(21)22-18/h2-4,7-10,12-13,20-21,25H,11H2,1H3/b20-13+,21-19+
InChIKeyLGRHRAHWDUPKAX-BSSBVLFISA-N
XLogP2.08
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-imino-1-methanimidoyl-N-methyl-N-phenyl-7-(2-phenylethynyl)quinazolin-4-amine
CID 165380633
7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 165380547
2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 156557254
2-[[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]amino]ethanol
CID 156557084
6-fluoro-2-imino-1-methanimidoyl-4-N,7-N,7-N-trimethyl-4-N-phenylquinazoline-4,7-diamine
CID 165380268
2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
CID 156800502
2-imino-1-methanimidoyl-8-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 165380349
5-bromo-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 156557082
7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380279
7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380695
1-[2-(dimethylamino)ethanimidoyl]-2-imino-N-methyl-N-phenylquinazolin-4-amine
CID 156800681
N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380342

Frequently Asked Questions

What is the IUPAC name of 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol (CID 165380711) is 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol is [H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#CCO)cc21.
What is the InChIKey of 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol?
The InChIKey is LGRHRAHWDUPKAX-BSSBVLFISA-N. The full InChI is InChI=1S/C19H17N5O/c1-23(15-7-3-2-4-8-15)18-16-10-9-14(6-5-11-25)12-17(16)24(13-20)19(21)22-18/h2-4,7-10,12-13,20-21,25H,11H2,1H3/b20-13+,21-19+.
What are the key properties of 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol?
3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol has a molecular weight of 331.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol is sourced from PubChem (CID 165380711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).