6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one

C23H28N6O2 — CID 123564909

IUPAC6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H28N6O2/c1-12-11-24-21(25-16-3-4-18-17(7-16)26-22(30)29(18)2)28-20(12)27-19-14-5-13-6-15(19)10-23(31,8-13)9-14/h3-4,7,11,13-15,19,31H,5-6,8-10H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyQXAOCTOTDOUKMY-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.06
Rot. Bonds4

About 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one

6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one (PubChem CID 123564909) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one
PubChem CID123564909
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H28N6O2/c1-12-11-24-21(25-16-3-4-18-17(7-16)26-22(30)29(18)2)28-20(12)27-19-14-5-13-6-15(19)10-23(31,8-13)9-14/h3-4,7,11,13-15,19,31H,5-6,8-10H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyQXAOCTOTDOUKMY-UHFFFAOYSA-N
XLogP3.06
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one (CID 123564909) is 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one is Cc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is QXAOCTOTDOUKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-12-11-24-21(25-16-3-4-18-17(7-16)26-22(30)29(18)2)28-20(12)27-19-14-5-13-6-15(19)10-23(31,8-13)9-14/h3-4,7,11,13-15,19,31H,5-6,8-10H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one?
6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 420.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 123564909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).