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

C25H34N6O4 — CID 118881068

IUPAC1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(N)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H34N6O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-19-5-7-33-8-6-19)17-9-18(26)11-21(10-17)34-13-20(32)12-27-4/h9-11,19-20,27,32H,5-8,12-13,26H2,1-4H3,(H,28,29,30)
InChIKeyYXEAEALTQMOIQK-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.86
Rot. Bonds9

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

1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881068) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881068
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(N)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H34N6O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-19-5-7-33-8-6-19)17-9-18(26)11-21(10-17)34-13-20(32)12-27-4/h9-11,19-20,27,32H,5-8,12-13,26H2,1-4H3,(H,28,29,30)
InChIKeyYXEAEALTQMOIQK-UHFFFAOYSA-N
XLogP2.86
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-amino-5-[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 118881068) is 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(N)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YXEAEALTQMOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-19-5-7-33-8-6-19)17-9-18(26)11-21(10-17)34-13-20(32)12-27-4/h9-11,19-20,27,32H,5-8,12-13,26H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 482.59 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).