2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine

C20H15N7 — CID 86210860

IUPAC2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
SMILESc1cnc2ccc(Nc3ccnc(Nc4ccc5nc[nH]c5c4)n3)cc2c1
InChIInChI=1S/C20H15N7/c1-2-13-10-14(3-5-16(13)21-8-1)25-19-7-9-22-20(27-19)26-15-4-6-17-18(11-15)24-12-23-17/h1-12H,(H,23,24)(H2,22,25,26,27)
InChIKeyNKEUIPKVNRPMCG-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.39
Rot. Bonds4

About 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine

2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine (PubChem CID 86210860) has the molecular formula C20H15N7 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
PubChem CID86210860
Molecular FormulaC20H15N7
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
SMILESc1cnc2ccc(Nc3ccnc(Nc4ccc5nc[nH]c5c4)n3)cc2c1
InChIInChI=1S/C20H15N7/c1-2-13-10-14(3-5-16(13)21-8-1)25-19-7-9-22-20(27-19)26-15-4-6-17-18(11-15)24-12-23-17/h1-12H,(H,23,24)(H2,22,25,26,27)
InChIKeyNKEUIPKVNRPMCG-UHFFFAOYSA-N
XLogP4.39
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine (CID 86210860) is 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine is c1cnc2ccc(Nc3ccnc(Nc4ccc5nc[nH]c5c4)n3)cc2c1.
What is the InChIKey of 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine?
The InChIKey is NKEUIPKVNRPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7/c1-2-13-10-14(3-5-16(13)21-8-1)25-19-7-9-22-20(27-19)26-15-4-6-17-18(11-15)24-12-23-17/h1-12H,(H,23,24)(H2,22,25,26,27).
What are the key properties of 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine?
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine has a molecular weight of 353.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 86210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).