2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol

C20H22N4O — CID 135921431

IUPAC2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(NC2CCCCNC2)c2ccccc2n1
InChIInChI=1S/C20H22N4O/c25-18-11-4-2-9-16(18)20-23-17-10-3-1-8-15(17)19(24-20)22-14-7-5-6-12-21-13-14/h1-4,8-11,14,21,25H,5-7,12-13H2,(H,22,23,24)
InChIKeyLGPIWFMZJWXDCJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.56
Rot. Bonds3

About 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol

2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol (PubChem CID 135921431) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol
PubChem CID135921431
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(NC2CCCCNC2)c2ccccc2n1
InChIInChI=1S/C20H22N4O/c25-18-11-4-2-9-16(18)20-23-17-10-3-1-8-15(17)19(24-20)22-14-7-5-6-12-21-13-14/h1-4,8-11,14,21,25H,5-7,12-13H2,(H,22,23,24)
InChIKeyLGPIWFMZJWXDCJ-UHFFFAOYSA-N
XLogP3.56
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CP-31398
CID 9950868
2-(4-(Benzylamino)quinazolin-2-yl)phenol
CID 915456
2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol
CID 135566381
3-[(2-Phenylquinazolin-4-yl)amino]phenol
CID 693197
4-[(2-Phenyl-4-quinazolinyl)amino]phenol
CID 693198
2-[4-(4-Fluoro-phenylamino)-6-methyl-pyrimidin-2-yl]-phenol
CID 719248
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
4-[[2-(2-Fluorophenyl)quinazolin-4-yl]amino]phenol
CID 2174842
2-[4-(1-Pyrrolidinyl)-2-quinazolinyl]phenol
CID 781262
Changrolin
CID 123775
3-(4-((Tetrahydrofuran-2-Yl)Methylamino)Quinazolin-2-Ylamino)Phenol
CID 644989
6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 719283

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol?
The IUPAC name of 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol (CID 135921431) is 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol?
The canonical SMILES for 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol is Oc1ccccc1-c1nc(NC2CCCCNC2)c2ccccc2n1.
What is the InChIKey of 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol?
The InChIKey is LGPIWFMZJWXDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-18-11-4-2-9-16(18)20-23-17-10-3-1-8-15(17)19(24-20)22-14-7-5-6-12-21-13-14/h1-4,8-11,14,21,25H,5-7,12-13H2,(H,22,23,24).
What are the key properties of 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol?
2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol has a molecular weight of 334.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-3-ylamino)quinazolin-2-yl]phenol is sourced from PubChem (CID 135921431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).