1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride

C21H22Cl2N6O — CID 21115634

IUPAC1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride
SMILESCc1cc(N)c2cc(N(C(N)=O)c3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.Cl
InChIInChI=1S/C21H20N6O.2ClH/c1-11-7-17(22)15-9-13(3-5-19(15)25-11)27(21(24)28)14-4-6-20-16(10-14)18(23)8-12(2)26-20;;/h3-10H,1-2H3,(H2,22,25)(H2,23,26)(H2,24,28);2*1H
InChIKeyKHPJXQZWCBRIQT-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.62
Rot. Bonds2

About 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride

1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride (PubChem CID 21115634) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride.

Molecular Properties

Compound Name1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride
PubChem CID21115634
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride
SMILESCc1cc(N)c2cc(N(C(N)=O)c3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.Cl
InChIInChI=1S/C21H20N6O.2ClH/c1-11-7-17(22)15-9-13(3-5-19(15)25-11)27(21(24)28)14-4-6-20-16(10-14)18(23)8-12(2)26-20;;/h3-10H,1-2H3,(H2,22,25)(H2,23,26)(H2,24,28);2*1H
InChIKeyKHPJXQZWCBRIQT-UHFFFAOYSA-N
XLogP4.62
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride?
The IUPAC name of 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride (CID 21115634) is 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride.
What is the SMILES notation for 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride?
The canonical SMILES for 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride is Cc1cc(N)c2cc(N(C(N)=O)c3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.Cl.
What is the InChIKey of 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride?
The InChIKey is KHPJXQZWCBRIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.2ClH/c1-11-7-17(22)15-9-13(3-5-19(15)25-11)27(21(24)28)14-4-6-20-16(10-14)18(23)8-12(2)26-20;;/h3-10H,1-2H3,(H2,22,25)(H2,23,26)(H2,24,28);2*1H.
What are the key properties of 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride?
1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride has a molecular weight of 445.35 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride is sourced from PubChem (CID 21115634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).