2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C18H18N8 — CID 71529248

IUPAC2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C18H18N8/c1-4-13-15(22-10-21-13)7-11(1)9-20-18-19-6-5-16(24-18)23-17-8-14(25-26-17)12-2-3-12/h1,4-8,10,12H,2-3,9H2,(H,21,22)(H3,19,20,23,24,25,26)
InChIKeyWZQNDAXWFUAUMW-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.31
Rot. Bonds6

About 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 71529248) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID71529248
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C18H18N8/c1-4-13-15(22-10-21-13)7-11(1)9-20-18-19-6-5-16(24-18)23-17-8-14(25-26-17)12-2-3-12/h1,4-8,10,12H,2-3,9H2,(H,21,22)(H3,19,20,23,24,25,26)
InChIKeyWZQNDAXWFUAUMW-UHFFFAOYSA-N
XLogP3.31
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 71529248) is 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is WZQNDAXWFUAUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-4-13-15(22-10-21-13)7-11(1)9-20-18-19-6-5-16(24-18)23-17-8-14(25-26-17)12-2-3-12/h1,4-8,10,12H,2-3,9H2,(H,21,22)(H3,19,20,23,24,25,26).
What are the key properties of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 346.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71529248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).