1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C22H29N5O3 — CID 118881168

IUPAC1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)C)n2)c1
InChIInChI=1S/C22H29N5O3/c1-13-20(19-14(2)26-30-15(19)3)24-21(25-22(13)27(5)6)16-8-7-9-18(10-16)29-12-17(28)11-23-4/h7-10,17,23,28H,11-12H2,1-6H3
InChIKeyDMCHCRRKFAGBFX-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.75
Rot. Bonds8

About 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881168) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881168
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)C)n2)c1
InChIInChI=1S/C22H29N5O3/c1-13-20(19-14(2)26-30-15(19)3)24-21(25-22(13)27(5)6)16-8-7-9-18(10-16)29-12-17(28)11-23-4/h7-10,17,23,28H,11-12H2,1-6H3
InChIKeyDMCHCRRKFAGBFX-UHFFFAOYSA-N
XLogP2.75
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147622732
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881138
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]oxolan-2-one
CID 123947500
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-methoxy-3-methylcyclobutyl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 152949713
3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea
CID 118974487
3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea
CID 118881164
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 153202325
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 160620819
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883833

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881168) is 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)C)n2)c1.
What is the InChIKey of 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is DMCHCRRKFAGBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13-20(19-14(2)26-30-15(19)3)24-21(25-22(13)27(5)6)16-8-7-9-18(10-16)29-12-17(28)11-23-4/h7-10,17,23,28H,11-12H2,1-6H3.
What are the key properties of 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 411.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).