4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine

C17H21N7 — CID 68622343

IUPAC4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc3nc[nH]c3c2)ncc1C1CC1
InChIInChI=1S/C17H21N7/c18-6-1-7-19-16-13(11-2-3-11)9-20-17(24-16)23-12-4-5-14-15(8-12)22-10-21-14/h4-5,8-11H,1-3,6-7,18H2,(H,21,22)(H2,19,20,23,24)
InChIKeyYDXWUUCRPPLHIT-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.73
Rot. Bonds7

About 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine (PubChem CID 68622343) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
PubChem CID68622343
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc3nc[nH]c3c2)ncc1C1CC1
InChIInChI=1S/C17H21N7/c18-6-1-7-19-16-13(11-2-3-11)9-20-17(24-16)23-12-4-5-14-15(8-12)22-10-21-14/h4-5,8-11H,1-3,6-7,18H2,(H,21,22)(H2,19,20,23,24)
InChIKeyYDXWUUCRPPLHIT-UHFFFAOYSA-N
XLogP2.73
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine (CID 68622343) is 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc3nc[nH]c3c2)ncc1C1CC1.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine?
The InChIKey is YDXWUUCRPPLHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c18-6-1-7-19-16-13(11-2-3-11)9-20-17(24-16)23-12-4-5-14-15(8-12)22-10-21-14/h4-5,8-11H,1-3,6-7,18H2,(H,21,22)(H2,19,20,23,24).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine is sourced from PubChem (CID 68622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).