1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride

C21H25ClN6O — CID 44531014

IUPAC1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
SMILESCC1CN=C(c2ccc(NC(=O)Nc3ccc(C4=NCC(C)N4)cc3)cc2)N1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-13-11-22-19(24-13)15-3-7-17(8-4-15)26-21(28)27-18-9-5-16(6-10-18)20-23-12-14(2)25-20;/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)(H2,26,27,28);1H
InChIKeyAPXQAWUWYQCKAK-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.23
Rot. Bonds4

About 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride

1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride (PubChem CID 44531014) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
PubChem CID44531014
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
SMILESCC1CN=C(c2ccc(NC(=O)Nc3ccc(C4=NCC(C)N4)cc3)cc2)N1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-13-11-22-19(24-13)15-3-7-17(8-4-15)26-21(28)27-18-9-5-16(6-10-18)20-23-12-14(2)25-20;/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)(H2,26,27,28);1H
InChIKeyAPXQAWUWYQCKAK-UHFFFAOYSA-N
XLogP3.23
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride (CID 44531014) is 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride is CC1CN=C(c2ccc(NC(=O)Nc3ccc(C4=NCC(C)N4)cc3)cc2)N1.Cl.
What is the InChIKey of 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride?
The InChIKey is APXQAWUWYQCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.ClH/c1-13-11-22-19(24-13)15-3-7-17(8-4-15)26-21(28)27-18-9-5-16(6-10-18)20-23-12-14(2)25-20;/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)(H2,26,27,28);1H.
What are the key properties of 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride?
1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44531014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).