2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C20H19N3O2 — CID 136779052

IUPAC2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2ccc(Oc3ccccc3)cc2)nc2c1CCCC2
InChIInChI=1S/C20H19N3O2/c24-19-17-8-4-5-9-18(17)22-20(23-19)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H2,21,22,23,24)
InChIKeyACIKZHPAURKVPL-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.18
Rot. Bonds4

About 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136779052) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136779052
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2ccc(Oc3ccccc3)cc2)nc2c1CCCC2
InChIInChI=1S/C20H19N3O2/c24-19-17-8-4-5-9-18(17)22-20(23-19)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H2,21,22,23,24)
InChIKeyACIKZHPAURKVPL-UHFFFAOYSA-N
XLogP4.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683639
2-(2-hydroxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611951
2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611937
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977
2-(2,3-dimethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611964
2-(3-fluoro-4-methoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741489
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
2-[3-(dimethylamino)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136780088
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135435517
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741513
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135436391

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136779052) is 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(Nc2ccc(Oc3ccccc3)cc2)nc2c1CCCC2.
What is the InChIKey of 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ACIKZHPAURKVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-19-17-8-4-5-9-18(17)22-20(23-19)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9H2,(H2,21,22,23,24).
What are the key properties of 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 333.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136779052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).