2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol

C20H16N4O — CID 145026963

IUPAC2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
SMILESOc1ccc2c(c1)-c1nc(Nc3cccc(C4=CN4)c3)ncc1CC2
InChIInChI=1S/C20H16N4O/c25-16-7-6-12-4-5-14-10-22-20(24-19(14)17(12)9-16)23-15-3-1-2-13(8-15)18-11-21-18/h1-3,6-11,21,25H,4-5H2,(H,22,23,24)
InChIKeyHMCBSVXWBMUXOO-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.59
Rot. Bonds3

About 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol

2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol (PubChem CID 145026963) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol.

Molecular Properties

Compound Name2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
PubChem CID145026963
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
SMILESOc1ccc2c(c1)-c1nc(Nc3cccc(C4=CN4)c3)ncc1CC2
InChIInChI=1S/C20H16N4O/c25-16-7-6-12-4-5-14-10-22-20(24-19(14)17(12)9-16)23-15-3-1-2-13(8-15)18-11-21-18/h1-3,6-11,21,25H,4-5H2,(H,22,23,24)
InChIKeyHMCBSVXWBMUXOO-UHFFFAOYSA-N
XLogP3.59
TPSA79.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol
CID 57033343
3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 89125799
4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
CID 70947057
3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 70947087
8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid
CID 163919450
9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine
CID 59200661
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
7-methyl-N-(3-methylphenyl)-5,6-dihydropyrido[3,4-h]quinazolin-2-amine;pentane
CID 143712249
4-(4,5-dihydro-[1,2,5]oxadiazolo[3,4-h]quinazolin-8-ylamino)phenol
CID 135502637
9-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 70028143
8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
CID 148788828

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol?
The IUPAC name of 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol (CID 145026963) is 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol.
What is the SMILES notation for 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol?
The canonical SMILES for 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol is Oc1ccc2c(c1)-c1nc(Nc3cccc(C4=CN4)c3)ncc1CC2.
What is the InChIKey of 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol?
The InChIKey is HMCBSVXWBMUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c25-16-7-6-12-4-5-14-10-22-20(24-19(14)17(12)9-16)23-15-3-1-2-13(8-15)18-11-21-18/h1-3,6-11,21,25H,4-5H2,(H,22,23,24).
What are the key properties of 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol?
2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol has a molecular weight of 328.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol is sourced from PubChem (CID 145026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).