(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol

C22H27N7O — CID 10949519

IUPAC(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESCc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H27N7O/c1-14-12-28(13-15(2)29(14)19-10-11-23-20(26-19)16(3)30)22-25-17(4)24-21(27-22)18-8-6-5-7-9-18/h5-11,14-16,30H,12-13H2,1-4H3/t14-,15+,16-/m1/s1
InChIKeyHCJDSVTUXXPLEB-OWCLPIDISA-N
MW405.51 g/mol
LogP2.79
Rot. Bonds4

About (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol

(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol (PubChem CID 10949519) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
PubChem CID10949519
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESCc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H27N7O/c1-14-12-28(13-15(2)29(14)19-10-11-23-20(26-19)16(3)30)22-25-17(4)24-21(27-22)18-8-6-5-7-9-18/h5-11,14-16,30H,12-13H2,1-4H3/t14-,15+,16-/m1/s1
InChIKeyHCJDSVTUXXPLEB-OWCLPIDISA-N
XLogP2.79
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol (CID 10949519) is (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol is Cc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1.
What is the InChIKey of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
The InChIKey is HCJDSVTUXXPLEB-OWCLPIDISA-N. The full InChI is InChI=1S/C22H27N7O/c1-14-12-28(13-15(2)29(14)19-10-11-23-20(26-19)16(3)30)22-25-17(4)24-21(27-22)18-8-6-5-7-9-18/h5-11,14-16,30H,12-13H2,1-4H3/t14-,15+,16-/m1/s1.
What are the key properties of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol has a molecular weight of 405.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 10949519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).