4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine

C18H14FN3O — CID 153457023

IUPAC4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine
SMILESC#Cc1nc(NCc2ccc(OC)cc2)nc2cccc(F)c12
InChIInChI=1S/C18H14FN3O/c1-3-15-17-14(19)5-4-6-16(17)22-18(21-15)20-11-12-7-9-13(23-2)10-8-12/h1,4-10H,11H2,2H3,(H,20,21,22)
InChIKeyBIEFNRUGHSFVDW-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.37
Rot. Bonds4

About 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine

4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine (PubChem CID 153457023) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine
PubChem CID153457023
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine
SMILESC#Cc1nc(NCc2ccc(OC)cc2)nc2cccc(F)c12
InChIInChI=1S/C18H14FN3O/c1-3-15-17-14(19)5-4-6-16(17)22-18(21-15)20-11-12-7-9-13(23-2)10-8-12/h1,4-10H,11H2,2H3,(H,20,21,22)
InChIKeyBIEFNRUGHSFVDW-UHFFFAOYSA-N
XLogP3.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 68517878
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
4-fluoro-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 100690013
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
3-fluoro-2-[(4-methoxyphenyl)methylamino]benzoic acid
CID 62650638
4-[[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]methyl]benzaldehyde
CID 143778192
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
2-N-(2-fluorophenyl)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892448
4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
6-N-(2-aminoethyl)-2-N-(3-aminophenyl)-4-N-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11567086
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine?
The IUPAC name of 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine (CID 153457023) is 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine.
What is the SMILES notation for 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine?
The canonical SMILES for 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine is C#Cc1nc(NCc2ccc(OC)cc2)nc2cccc(F)c12.
What is the InChIKey of 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine?
The InChIKey is BIEFNRUGHSFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-3-15-17-14(19)5-4-6-16(17)22-18(21-15)20-11-12-7-9-13(23-2)10-8-12/h1,4-10H,11H2,2H3,(H,20,21,22).
What are the key properties of 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine?
4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine has a molecular weight of 307.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-2-amine is sourced from PubChem (CID 153457023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).