6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride

C21H27Cl8N5 — CID 90664847

IUPAC6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride
SMILESCN1CCCC1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C21H22Cl3N5.5ClH/c1-29-10-2-3-15(29)8-9-25-20-16-11-13(22)4-7-19(16)27-21(28-20)26-14-5-6-17(23)18(24)12-14;;;;;/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,25,26,27,28);5*1H
InChIKeyUARXXAORGHGNQI-UHFFFAOYSA-N
MW633.11 g/mol
LogP8.34
Rot. Bonds6

About 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride

6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride (PubChem CID 90664847) has the molecular formula C21H27Cl8N5 and a molecular weight of 633.11 g/mol. Its IUPAC name is 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride.

Molecular Properties

Compound Name6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride
PubChem CID90664847
Molecular FormulaC21H27Cl8N5
Molecular Weight633.11 g/mol
Exact Mass628.98
IUPAC Name6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride
SMILESCN1CCCC1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C21H22Cl3N5.5ClH/c1-29-10-2-3-15(29)8-9-25-20-16-11-13(22)4-7-19(16)27-21(28-20)26-14-5-6-17(23)18(24)12-14;;;;;/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,25,26,27,28);5*1H
InChIKeyUARXXAORGHGNQI-UHFFFAOYSA-N
XLogP8.34
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride?
The IUPAC name of 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride (CID 90664847) is 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride.
What is the SMILES notation for 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride?
The canonical SMILES for 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride is CN1CCCC1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride?
The InChIKey is UARXXAORGHGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N5.5ClH/c1-29-10-2-3-15(29)8-9-25-20-16-11-13(22)4-7-19(16)27-21(28-20)26-14-5-6-17(23)18(24)12-14;;;;;/h4-7,11-12,15H,2-3,8-10H2,1H3,(H2,25,26,27,28);5*1H.
What are the key properties of 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride?
6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride has a molecular weight of 633.11 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride is sourced from PubChem (CID 90664847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).