4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine

C21H29N7 — CID 50965423

IUPAC4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCN(Cc3nc4ccccc4n3CC(C)C)CC2)nc(N)n1
InChIInChI=1S/C21H29N7/c1-15(2)13-28-18-7-5-4-6-17(18)24-20(28)14-26-8-10-27(11-9-26)19-12-16(3)23-21(22)25-19/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyNHORHBDVPYHWSB-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.70
Rot. Bonds5

About 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine

4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 50965423) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID50965423
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCN(Cc3nc4ccccc4n3CC(C)C)CC2)nc(N)n1
InChIInChI=1S/C21H29N7/c1-15(2)13-28-18-7-5-4-6-17(18)24-20(28)14-26-8-10-27(11-9-26)19-12-16(3)23-21(22)25-19/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyNHORHBDVPYHWSB-UHFFFAOYSA-N
XLogP2.70
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine (CID 50965423) is 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine is Cc1cc(N2CCN(Cc3nc4ccccc4n3CC(C)C)CC2)nc(N)n1.
What is the InChIKey of 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is NHORHBDVPYHWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-15(2)13-28-18-7-5-4-6-17(18)24-20(28)14-26-8-10-27(11-9-26)19-12-16(3)23-21(22)25-19/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine?
4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 379.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 50965423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).