6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride

C21H18ClIN4O — CID 66623307

IUPAC6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
SMILESCc1ccc(Oc2ccc(Nc3ncnc4ccc(I)cc34)cc2C)cn1.Cl
InChIInChI=1S/C21H17IN4O.ClH/c1-13-9-16(5-8-20(13)27-17-6-3-14(2)23-11-17)26-21-18-10-15(22)4-7-19(18)24-12-25-21;/h3-12H,1-2H3,(H,24,25,26);1H
InChIKeyIREWPHJJTYVXQA-UHFFFAOYSA-N
MW504.76 g/mol
LogP6.20
Rot. Bonds4

About 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride

6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride (PubChem CID 66623307) has the molecular formula C21H18ClIN4O and a molecular weight of 504.76 g/mol. Its IUPAC name is 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
PubChem CID66623307
Molecular FormulaC21H18ClIN4O
Molecular Weight504.76 g/mol
Exact Mass504.02
IUPAC Name6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
SMILESCc1ccc(Oc2ccc(Nc3ncnc4ccc(I)cc34)cc2C)cn1.Cl
InChIInChI=1S/C21H17IN4O.ClH/c1-13-9-16(5-8-20(13)27-17-6-3-14(2)23-11-17)26-21-18-10-15(22)4-7-19(18)24-12-25-21;/h3-12H,1-2H3,(H,24,25,26);1H
InChIKeyIREWPHJJTYVXQA-UHFFFAOYSA-N
XLogP6.20
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 69461106
6-[(6-methyl-3-pyridinyl)oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 58140156
6-N-(4,5-dihydro-1,3-oxazol-2-yl)-4-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine;ethane;methanol
CID 143005182
3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
CID 164561561
2-methoxy-N-[(E)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]acetamide
CID 102251503
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247
3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 11613210
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
5-hydroxy-N-methyl-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-2-ynamide
CID 162431826
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
6-iodo-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 137376476

Frequently Asked Questions

What is the IUPAC name of 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride (CID 66623307) is 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(I)cc34)cc2C)cn1.Cl.
What is the InChIKey of 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride?
The InChIKey is IREWPHJJTYVXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O.ClH/c1-13-9-16(5-8-20(13)27-17-6-3-14(2)23-11-17)26-21-18-10-15(22)4-7-19(18)24-12-25-21;/h3-12H,1-2H3,(H,24,25,26);1H.
What are the key properties of 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride?
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride has a molecular weight of 504.76 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 66623307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).