2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine

C25H21ClN6O — CID 118859201

IUPAC2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc(-c4ccc(Cl)cc4)cn3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C25H21ClN6O/c1-32-23-12-20(27)8-11-22(23)31-24(32)28-13-16-2-9-21(10-3-16)33-25-29-14-18(15-30-25)17-4-6-19(26)7-5-17/h2-12,14-15H,13,27H2,1H3,(H,28,31)
InChIKeyZUTIPMHMQUGIMM-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.67
Rot. Bonds6

About 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine

2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine (PubChem CID 118859201) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
PubChem CID118859201
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc(-c4ccc(Cl)cc4)cn3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C25H21ClN6O/c1-32-23-12-20(27)8-11-22(23)31-24(32)28-13-16-2-9-21(10-3-16)33-25-29-14-18(15-30-25)17-4-6-19(26)7-5-17/h2-12,14-15H,13,27H2,1H3,(H,28,31)
InChIKeyZUTIPMHMQUGIMM-UHFFFAOYSA-N
XLogP5.67
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine (CID 118859201) is 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ncc(-c4ccc(Cl)cc4)cn3)cc2)nc2ccc(N)cc21.
What is the InChIKey of 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The InChIKey is ZUTIPMHMQUGIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-32-23-12-20(27)8-11-22(23)31-24(32)28-13-16-2-9-21(10-3-16)33-25-29-14-18(15-30-25)17-4-6-19(26)7-5-17/h2-12,14-15H,13,27H2,1H3,(H,28,31).
What are the key properties of 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine has a molecular weight of 456.94 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[5-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine is sourced from PubChem (CID 118859201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).