4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine

C21H20N8 — CID 117089528

IUPAC4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc3ccccc3n2C)nc1NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N8/c1-13-11-23-20(28-21-26-16-9-5-6-10-17(16)29(21)2)27-19(13)22-12-18-24-14-7-3-4-8-15(14)25-18/h3-11H,12H2,1-2H3,(H,24,25)(H2,22,23,26,27,28)
InChIKeyJCDNZJQADIEIGM-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.90
Rot. Bonds5

About 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine

4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 117089528) has the molecular formula C21H20N8 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
PubChem CID117089528
Molecular FormulaC21H20N8
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc3ccccc3n2C)nc1NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N8/c1-13-11-23-20(28-21-26-16-9-5-6-10-17(16)29(21)2)27-19(13)22-12-18-24-14-7-3-4-8-15(14)25-18/h3-11H,12H2,1-2H3,(H,24,25)(H2,22,23,26,27,28)
InChIKeyJCDNZJQADIEIGM-UHFFFAOYSA-N
XLogP3.90
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine (CID 117089528) is 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine is Cc1cnc(Nc2nc3ccccc3n2C)nc1NCc1nc2ccccc2[nH]1.
What is the InChIKey of 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is JCDNZJQADIEIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8/c1-13-11-23-20(28-21-26-16-9-5-6-10-17(16)29(21)2)27-19(13)22-12-18-24-14-7-3-4-8-15(14)25-18/h3-11H,12H2,1-2H3,(H,24,25)(H2,22,23,26,27,28).
What are the key properties of 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine?
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 384.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 117089528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).