1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone

C24H27N5O2 — CID 167580741

IUPAC1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
SMILESCCn1cnnc1CC1(c2cccc(CC(=O)c3cc(C)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C24H27N5O2/c1-3-29-15-25-28-22(29)12-24(13-31-14-24)19-6-4-5-17(10-19)11-21(30)20-9-16(2)26-23(27-20)18-7-8-18/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3
InChIKeyHDMJKDWWDOTNSW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.21
Rot. Bonds8

About 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone

1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone (PubChem CID 167580741) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
PubChem CID167580741
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
SMILESCCn1cnnc1CC1(c2cccc(CC(=O)c3cc(C)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C24H27N5O2/c1-3-29-15-25-28-22(29)12-24(13-31-14-24)19-6-4-5-17(10-19)11-21(30)20-9-16(2)26-23(27-20)18-7-8-18/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3
InChIKeyHDMJKDWWDOTNSW-UHFFFAOYSA-N
XLogP3.21
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The IUPAC name of 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone (CID 167580741) is 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The canonical SMILES for 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone is CCn1cnnc1CC1(c2cccc(CC(=O)c3cc(C)nc(C4CC4)n3)c2)COC1.
What is the InChIKey of 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The InChIKey is HDMJKDWWDOTNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-29-15-25-28-22(29)12-24(13-31-14-24)19-6-4-5-17(10-19)11-21(30)20-9-16(2)26-23(27-20)18-7-8-18/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3.
What are the key properties of 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-[3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone is sourced from PubChem (CID 167580741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).