5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine

C23H29N3O3 — CID 118468036

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine
SMILESCc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C23H29N3O3/c1-15-5-8-24-21(11-15)19-12-18(19)14-27-22-20(13-25-16(2)26-22)17-3-6-23(7-4-17)28-9-10-29-23/h5,8,11,13,17-19H,3-4,6-7,9-10,12,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyXSQMHSUDOVJMEM-MOPGFXCFSA-N
MW395.50 g/mol
LogP4.07
Rot. Bonds5

About 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine

5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine (PubChem CID 118468036) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine
PubChem CID118468036
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine
SMILESCc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C23H29N3O3/c1-15-5-8-24-21(11-15)19-12-18(19)14-27-22-20(13-25-16(2)26-22)17-3-6-23(7-4-17)28-9-10-29-23/h5,8,11,13,17-19H,3-4,6-7,9-10,12,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyXSQMHSUDOVJMEM-MOPGFXCFSA-N
XLogP4.07
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine (CID 118468036) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine is Cc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine?
The InChIKey is XSQMHSUDOVJMEM-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-5-8-24-21(11-15)19-12-18(19)14-27-22-20(13-25-16(2)26-22)17-3-6-23(7-4-17)28-9-10-29-23/h5,8,11,13,17-19H,3-4,6-7,9-10,12,14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine?
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine has a molecular weight of 395.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine is sourced from PubChem (CID 118468036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).