4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C20H20N6O3 — CID 20826938

IUPAC4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4nc[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20N6O3/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-21-7-6-18(26-20)24-12-4-5-14-15(8-12)23-11-22-14/h4-11H,1-3H3,(H,22,23)(H2,21,24,25,26)
InChIKeyWTEXDEQWHXZJPA-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.87
Rot. Bonds7

About 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 20826938) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID20826938
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4nc[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20N6O3/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-21-7-6-18(26-20)24-12-4-5-14-15(8-12)23-11-22-14/h4-11H,1-3H3,(H,22,23)(H2,21,24,25,26)
InChIKeyWTEXDEQWHXZJPA-UHFFFAOYSA-N
XLogP3.87
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 20826938) is 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3ccc4nc[nH]c4c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WTEXDEQWHXZJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-21-7-6-18(26-20)24-12-4-5-14-15(8-12)23-11-22-14/h4-11H,1-3H3,(H,22,23)(H2,21,24,25,26).
What are the key properties of 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 392.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3H-benzimidazol-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 20826938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).