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

C21H25N7O — CID 10271780

IUPAC(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESC[C@@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIInChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyWRTPYCJAQSNXRR-OWCLPIDISA-N
MW391.48 g/mol
LogP2.49
Rot. Bonds4

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

(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol (PubChem CID 10271780) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-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-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
PubChem CID10271780
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESC[C@@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIInChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyWRTPYCJAQSNXRR-OWCLPIDISA-N
XLogP2.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-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-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol (CID 10271780) is (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-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-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-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol is C[C@@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1.
What is the InChIKey of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
The InChIKey is WRTPYCJAQSNXRR-OWCLPIDISA-N. The full InChI is InChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol?
(1R)-1-[4-[(2R,6S)-2,6-dimethyl-4-(4-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol has a molecular weight of 391.48 g/mol, XLogP of 2.49, 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-phenyl-1,3,5-triazin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 10271780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).