2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one

C17H21N7O — CID 123435084

IUPAC2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)CC1
InChIInChI=1S/C17H21N7O/c1-2-23-7-9-24(10-8-23)14-11-18-16(21-15(14)25)22-17-19-12-5-3-4-6-13(12)20-17/h3-6,11H,2,7-10H2,1H3,(H3,18,19,20,21,22,25)
InChIKeyIEPMHMPHQBQYRF-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.53
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one

2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 123435084) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID123435084
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)CC1
InChIInChI=1S/C17H21N7O/c1-2-23-7-9-24(10-8-23)14-11-18-16(21-15(14)25)22-17-19-12-5-3-4-6-13(12)20-17/h3-6,11H,2,7-10H2,1H3,(H3,18,19,20,21,22,25)
InChIKeyIEPMHMPHQBQYRF-UHFFFAOYSA-N
XLogP1.53
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 123435084) is 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one is CCN1CCN(c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is IEPMHMPHQBQYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-2-23-7-9-24(10-8-23)14-11-18-16(21-15(14)25)22-17-19-12-5-3-4-6-13(12)20-17/h3-6,11H,2,7-10H2,1H3,(H3,18,19,20,21,22,25).
What are the key properties of 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 339.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 123435084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).