N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide

C20H21F2N5O — CID 123957042

IUPACN'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide
SMILESCCc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(C(C)NCN=CN)nc12
InChIInChI=1S/C20H21F2N5O/c1-3-13-5-4-6-17-18(13)26-19(12(2)25-11-24-10-23)27(20(17)28)16-8-14(21)7-15(22)9-16/h4-10,12,25H,3,11H2,1-2H3,(H2,23,24)
InChIKeyDBJYSEYFLBFEMQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.82
Rot. Bonds6

About N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide

N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide (PubChem CID 123957042) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide
PubChem CID123957042
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC NameN'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide
SMILESCCc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(C(C)NCN=CN)nc12
InChIInChI=1S/C20H21F2N5O/c1-3-13-5-4-6-17-18(13)26-19(12(2)25-11-24-10-23)27(20(17)28)16-8-14(21)7-15(22)9-16/h4-10,12,25H,3,11H2,1-2H3,(H2,23,24)
InChIKeyDBJYSEYFLBFEMQ-UHFFFAOYSA-N
XLogP2.82
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235637
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
CID 90235932
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235357
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
CID 90232765
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235023
2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
CID 90232553
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118677855
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
CID 90253843

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide?
The IUPAC name of N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide (CID 123957042) is N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide.
What is the SMILES notation for N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide?
The canonical SMILES for N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide is CCc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(C(C)NCN=CN)nc12.
What is the InChIKey of N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide?
The InChIKey is DBJYSEYFLBFEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-3-13-5-4-6-17-18(13)26-19(12(2)25-11-24-10-23)27(20(17)28)16-8-14(21)7-15(22)9-16/h4-10,12,25H,3,11H2,1-2H3,(H2,23,24).
What are the key properties of N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide?
N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide has a molecular weight of 385.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide is sourced from PubChem (CID 123957042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).