1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C21H28N6O2 — CID 145048058

IUPAC1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(-c3c(C)nn(C)c3C)n2)c1
InChIInChI=1S/C21H28N6O2/c1-12-19(18-13(2)26-27(5)14(18)3)24-21(25-20(12)22)15-7-6-8-17(9-15)29-11-16(28)10-23-4/h6-9,16,23,28H,10-11H2,1-5H3,(H2,22,24,25)
InChIKeySOHRNJFRSIAOSV-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.01
Rot. Bonds7

About 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145048058) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145048058
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(-c3c(C)nn(C)c3C)n2)c1
InChIInChI=1S/C21H28N6O2/c1-12-19(18-13(2)26-27(5)14(18)3)24-21(25-20(12)22)15-7-6-8-17(9-15)29-11-16(28)10-23-4/h6-9,16,23,28H,10-11H2,1-5H3,(H2,22,24,25)
InChIKeySOHRNJFRSIAOSV-UHFFFAOYSA-N
XLogP2.01
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
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
1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048090
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)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone
CID 145048041
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
2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane
CID 145048128
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 118883877
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-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145048058) is 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N)c(C)c(-c3c(C)nn(C)c3C)n2)c1.
What is the InChIKey of 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is SOHRNJFRSIAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-12-19(18-13(2)26-27(5)14(18)3)24-21(25-20(12)22)15-7-6-8-17(9-15)29-11-16(28)10-23-4/h6-9,16,23,28H,10-11H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 396.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145048058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).