2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde

C17H22N6O2 — CID 91575172

IUPAC2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde
SMILES[2H]c1cnc([C@@H](C)O)nc1N1CCN(c2ccnc(CC=O)n2)C[C@H]1C
InChIInChI=1S/C17H22N6O2/c1-12-11-22(15-3-6-18-14(20-15)5-10-24)8-9-23(12)16-4-7-19-17(21-16)13(2)25/h3-4,6-7,10,12-13,25H,5,8-9,11H2,1-2H3/t12-,13-/m1/s1/i4D
InChIKeySMTZOWJICOZCIM-PDODLZGISA-N
MW343.41 g/mol
LogP0.78
Rot. Bonds5

About 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde

2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde (PubChem CID 91575172) has the molecular formula C17H22N6O2 and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde
PubChem CID91575172
Molecular FormulaC17H22N6O2
Molecular Weight343.41 g/mol
Exact Mass343.19
IUPAC Name2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde
SMILES[2H]c1cnc([C@@H](C)O)nc1N1CCN(c2ccnc(CC=O)n2)C[C@H]1C
InChIInChI=1S/C17H22N6O2/c1-12-11-22(15-3-6-18-14(20-15)5-10-24)8-9-23(12)16-4-7-19-17(21-16)13(2)25/h3-4,6-7,10,12-13,25H,5,8-9,11H2,1-2H3/t12-,13-/m1/s1/i4D
InChIKeySMTZOWJICOZCIM-PDODLZGISA-N
XLogP0.78
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methyl-4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]ethanol
CID 22088662
(1R)-1-[4-[(2R)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-2-methylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 10980854
(1R)-1-[4-[(2S)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-2-methylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 11046187
1-[4-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22328723
2-[4-[3-(methylamino)azetidin-1-yl]pyrimidin-2-yl]acetaldehyde
CID 164539026
(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methyl-1,3,5-triazin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 59083738
(1S)-1-[4-[(2R,6S)-4-[4-[(1S)-1-hydroxyethyl]-1,3,5-triazin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 10133091
1-[4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 90916352
1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 22088594
2-methyl-1-[3-methyl-4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486500
1-[4-[2,6-dimethyl-4-(2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22088649
(1R)-1-[4-[(3R)-4-[4-(methoxymethyl)-1,3,5-triazin-2-yl]-3-methyl-5-methylidenepiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 147683885

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde?
The IUPAC name of 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde (CID 91575172) is 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde is [2H]c1cnc([C@@H](C)O)nc1N1CCN(c2ccnc(CC=O)n2)C[C@H]1C.
What is the InChIKey of 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde?
The InChIKey is SMTZOWJICOZCIM-PDODLZGISA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-11-22(15-3-6-18-14(20-15)5-10-24)8-9-23(12)16-4-7-19-17(21-16)13(2)25/h3-4,6-7,10,12-13,25H,5,8-9,11H2,1-2H3/t12-,13-/m1/s1/i4D.
What are the key properties of 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde?
2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde has a molecular weight of 343.41 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-4-[5-deuterio-2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrimidin-2-yl]acetaldehyde is sourced from PubChem (CID 91575172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).