2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol

C23H29ClN4O3 — CID 69186802

IUPAC2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(NCC(C)C)cc23)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-14(2)11-25-19-10-17-21(16(7-8-29)22(19)31-4)27-13-28-23(17)26-12-15-5-6-20(30-3)18(24)9-15/h5-6,9-10,13-14,25,29H,7-8,11-12H2,1-4H3,(H,26,27,28)
InChIKeyADXMVRZNUHGOFJ-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.52
Rot. Bonds10

About 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol (PubChem CID 69186802) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol
PubChem CID69186802
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(NCC(C)C)cc23)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-14(2)11-25-19-10-17-21(16(7-8-29)22(19)31-4)27-13-28-23(17)26-12-15-5-6-20(30-3)18(24)9-15/h5-6,9-10,13-14,25,29H,7-8,11-12H2,1-4H3,(H,26,27,28)
InChIKeyADXMVRZNUHGOFJ-UHFFFAOYSA-N
XLogP4.52
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol?
The IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol (CID 69186802) is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol?
The canonical SMILES for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol is COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NCC(C)C)cc23)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol?
The InChIKey is ADXMVRZNUHGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-14(2)11-25-19-10-17-21(16(7-8-29)22(19)31-4)27-13-28-23(17)26-12-15-5-6-20(30-3)18(24)9-15/h5-6,9-10,13-14,25,29H,7-8,11-12H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol?
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol has a molecular weight of 444.96 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-6-(2-methylpropylamino)quinazolin-8-yl]ethanol is sourced from PubChem (CID 69186802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).