4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde

C17H21N3O3 — CID 129167505

IUPAC4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2C=O)nc1
InChIInChI=1S/C17H21N3O3/c1-11(12(2)16-6-5-15(22-4)8-19-16)10-23-17-14(9-21)7-18-13(3)20-17/h5-9,11-12H,10H2,1-4H3/t11-,12+/m1/s1
InChIKeyNWKHZKMCFFMEOK-NEPJUHHUSA-N
MW315.37 g/mol
LogP2.82
Rot. Bonds7

About 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde

4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 129167505) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde
PubChem CID129167505
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2C=O)nc1
InChIInChI=1S/C17H21N3O3/c1-11(12(2)16-6-5-15(22-4)8-19-16)10-23-17-14(9-21)7-18-13(3)20-17/h5-9,11-12H,10H2,1-4H3/t11-,12+/m1/s1
InChIKeyNWKHZKMCFFMEOK-NEPJUHHUSA-N
XLogP2.82
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
CID 118475036
5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
CID 129167325
4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one
CID 123511560
2-(5-methoxy-2-pyridinyl)propanoic acid
CID 82654412
4-[4-[(4R)-4-(5-methoxy-2-pyridinyl)pentoxy]-2-methylpyrimidin-5-yl]-2H-1,2-oxazol-5-one
CID 144632511
6-methoxy-2-methylquinazoline
CID 54578216
5-methoxy-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 172651190
4-ethoxy-2-propan-2-ylpyrimidine-5-carbaldehyde
CID 83878862
4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 172651184
1-[1-methyl-4-[2-methyl-4-[(2S)-2-methyl-3-pyridin-2-ylbutoxy]pyrimidin-5-yl]pyrazol-3-yl]ethanol
CID 90182168
N-(4-methoxy-2-methylpyrimidin-5-yl)-3-methylbutanamide
CID 176873389
2-(3-methylpentan-2-yl)-5-(2,2,2-trifluoroethoxy)pyridine
CID 91558909

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde (CID 129167505) is 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde is COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2C=O)nc1.
What is the InChIKey of 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is NWKHZKMCFFMEOK-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(12(2)16-6-5-15(22-4)8-19-16)10-23-17-14(9-21)7-18-13(3)20-17/h5-9,11-12H,10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde?
4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 315.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 129167505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).