5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one

C23H26N4O3 — CID 90182742

IUPAC5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(C(C)C)c2)nc1
InChIInChI=1S/C23H26N4O3/c1-14(2)27-12-16(5-8-22(27)28)20-11-24-15(3)26-23(20)30-13-17-9-19(17)21-7-6-18(29-4)10-25-21/h5-8,10-12,14,17,19H,9,13H2,1-4H3/t17-,19+/m1/s1
InChIKeySCOXIDZKVGZCBJ-MJGOQNOKSA-N
MW406.49 g/mol
LogP3.78
Rot. Bonds7

About 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one

5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 90182742) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one
PubChem CID90182742
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(C(C)C)c2)nc1
InChIInChI=1S/C23H26N4O3/c1-14(2)27-12-16(5-8-22(27)28)20-11-24-15(3)26-23(20)30-13-17-9-19(17)21-7-6-18(29-4)10-25-21/h5-8,10-12,14,17,19H,9,13H2,1-4H3/t17-,19+/m1/s1
InChIKeySCOXIDZKVGZCBJ-MJGOQNOKSA-N
XLogP3.78
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one (CID 90182742) is 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(C(C)C)c2)nc1.
What is the InChIKey of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is SCOXIDZKVGZCBJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(2)27-12-16(5-8-22(27)28)20-11-24-15(3)26-23(20)30-13-17-9-19(17)21-7-6-18(29-4)10-25-21/h5-8,10-12,14,17,19H,9,13H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one?
5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 406.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 90182742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).