(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol

C18H26N6O2 — CID 10133045

IUPAC(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESCc1cc(CO)nc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIInChI=1S/C18H26N6O2/c1-11-7-15(10-25)21-18(20-11)24-12(2)8-23(9-13(24)3)16-5-6-19-17(22-16)14(4)26/h5-7,12-14,25-26H,8-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyDYKXXWMYNGRZFO-HZSPNIEDSA-N
MW358.45 g/mol
LogP1.22
Rot. Bonds4

About (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol

(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol (PubChem CID 10133045) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
PubChem CID10133045
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESCc1cc(CO)nc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIInChI=1S/C18H26N6O2/c1-11-7-15(10-25)21-18(20-11)24-12(2)8-23(9-13(24)3)16-5-6-19-17(22-16)14(4)26/h5-7,12-14,25-26H,8-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyDYKXXWMYNGRZFO-HZSPNIEDSA-N
XLogP1.22
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol (CID 10133045) is (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol is Cc1cc(CO)nc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1.
What is the InChIKey of (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol?
The InChIKey is DYKXXWMYNGRZFO-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-11-7-15(10-25)21-18(20-11)24-12(2)8-23(9-13(24)3)16-5-6-19-17(22-16)14(4)26/h5-7,12-14,25-26H,8-10H2,1-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol?
(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol has a molecular weight of 358.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 10133045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).