6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine

C20H20Cl2N4O2 — CID 134321604

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4CCNC4)ncc3c2)c1Cl
InChIInChI=1S/C20H20Cl2N4O2/c1-27-15-8-16(28-2)19(22)17(18(15)21)11-3-4-14-12(7-11)9-24-20(26-14)25-13-5-6-23-10-13/h3-4,7-9,13,23H,5-6,10H2,1-2H3,(H,24,25,26)/t13-/m0/s1
InChIKeyIUANGHPZIGWOLW-ZDUSSCGKSA-N
MW419.31 g/mol
LogP4.39
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine (PubChem CID 134321604) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
PubChem CID134321604
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4CCNC4)ncc3c2)c1Cl
InChIInChI=1S/C20H20Cl2N4O2/c1-27-15-8-16(28-2)19(22)17(18(15)21)11-3-4-14-12(7-11)9-24-20(26-14)25-13-5-6-23-10-13/h3-4,7-9,13,23H,5-6,10H2,1-2H3,(H,24,25,26)/t13-/m0/s1
InChIKeyIUANGHPZIGWOLW-ZDUSSCGKSA-N
XLogP4.39
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine (CID 134321604) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4CCNC4)ncc3c2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine?
The InChIKey is IUANGHPZIGWOLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-27-15-8-16(28-2)19(22)17(18(15)21)11-3-4-14-12(7-11)9-24-20(26-14)25-13-5-6-23-10-13/h3-4,7-9,13,23H,5-6,10H2,1-2H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine has a molecular weight of 419.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 134321604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).