6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide

C27H35N5O5 — CID 118881050

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)N(C)CC3CCOCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H35N5O5/c1-17-25(18(2)37-31-17)23-13-24(27(34)32(4)15-19-8-10-35-11-9-19)30-26(29-23)20-6-5-7-22(12-20)36-16-21(33)14-28-3/h5-7,12-13,19,21,28,33H,8-11,14-16H2,1-4H3
InChIKeyFNWBMBYDVRHPOD-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.87
Rot. Bonds10

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 118881050) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
PubChem CID118881050
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)N(C)CC3CCOCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H35N5O5/c1-17-25(18(2)37-31-17)23-13-24(27(34)32(4)15-19-8-10-35-11-9-19)30-26(29-23)20-6-5-7-22(12-20)36-16-21(33)14-28-3/h5-7,12-13,19,21,28,33H,8-11,14-16H2,1-4H3
InChIKeyFNWBMBYDVRHPOD-UHFFFAOYSA-N
XLogP2.87
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183625
N-[(2S)-3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 44217997
(5R)-5-[2-fluoro-4-[5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one
CID 124171447
N-[(2S)-3-[4-[5-[4-(diethylamino)-6-methyl-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 76310993
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 76329076
N-[(2S)-3-[4-[5-[5-(diethylamino)-6-methyl-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 76336363
N-[(2S)-3-[2-ethyl-4-[5-(6-methoxy-4-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 127046400
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 114-3
CID 90427188
US10633389, Example 143-1a
CID 90454043

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide (CID 118881050) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide is CNCC(O)COc1cccc(-c2nc(C(=O)N(C)CC3CCOCC3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is FNWBMBYDVRHPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-17-25(18(2)37-31-17)23-13-24(27(34)32(4)15-19-8-10-35-11-9-19)30-26(29-23)20-6-5-7-22(12-20)36-16-21(33)14-28-3/h5-7,12-13,19,21,28,33H,8-11,14-16H2,1-4H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methyl-N-(oxan-4-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 118881050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).