1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride

C22H25ClN8O2 — CID 89405609

IUPAC1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride
SMILESCc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.NC(N)=O
InChIInChI=1S/C21H20N6O.CH4N2O.ClH/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20;2-1(3)4;/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28);(H4,2,3,4);1H
InChIKeyPBNZAZPPLDMALY-UHFFFAOYSA-N
MW468.95 g/mol
LogP3.65
Rot. Bonds2

About 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride

1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride (PubChem CID 89405609) has the molecular formula C22H25ClN8O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride
PubChem CID89405609
Molecular FormulaC22H25ClN8O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride
SMILESCc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.NC(N)=O
InChIInChI=1S/C21H20N6O.CH4N2O.ClH/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20;2-1(3)4;/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28);(H4,2,3,4);1H
InChIKeyPBNZAZPPLDMALY-UHFFFAOYSA-N
XLogP3.65
TPSA188.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride?
The IUPAC name of 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride (CID 89405609) is 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride.
What is the SMILES notation for 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride?
The canonical SMILES for 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride is Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.NC(N)=O.
What is the InChIKey of 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride?
The InChIKey is PBNZAZPPLDMALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.CH4N2O.ClH/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20;2-1(3)4;/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28);(H4,2,3,4);1H.
What are the key properties of 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride?
1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride has a molecular weight of 468.95 g/mol, XLogP of 3.65, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-amino-2-methylquinolin-6-yl)urea;urea;hydrochloride is sourced from PubChem (CID 89405609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).