1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C23H29N7O3 — CID 135230313

IUPAC1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](C)O1
InChIInChI=1S/C23H29N7O3/c1-15-21(18-12-24-17(3)25-13-18)28-30(19-8-6-5-7-9-19)22(15)27-23(31)26-20-14-29(10-11-32-4)33-16(20)2/h5-9,12-13,16,20H,10-11,14H2,1-4H3,(H2,26,27,31)/t16-,20+/m0/s1
InChIKeyWIQJGHDSQFFUDV-OXJNMPFZSA-N
MW451.53 g/mol
LogP2.72
Rot. Bonds7

About 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230313) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230313
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](C)O1
InChIInChI=1S/C23H29N7O3/c1-15-21(18-12-24-17(3)25-13-18)28-30(19-8-6-5-7-9-19)22(15)27-23(31)26-20-14-29(10-11-32-4)33-16(20)2/h5-9,12-13,16,20H,10-11,14H2,1-4H3,(H2,26,27,31)/t16-,20+/m0/s1
InChIKeyWIQJGHDSQFFUDV-OXJNMPFZSA-N
XLogP2.72
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(5,6-dimethoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230783
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
CID 135226305
1-[3-(2-cyclopropyloxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
CID 135230723
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495177
5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide
CID 135230744
1-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145229098
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
CID 135230416
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 135230781
5-[5-[[(4R,5S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 135230661
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea
CID 135230633
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea
CID 135230731

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230313) is 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](C)O1.
What is the InChIKey of 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is WIQJGHDSQFFUDV-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-15-21(18-12-24-17(3)25-13-18)28-30(19-8-6-5-7-9-19)22(15)27-23(31)26-20-14-29(10-11-32-4)33-16(20)2/h5-9,12-13,16,20H,10-11,14H2,1-4H3,(H2,26,27,31)/t16-,20+/m0/s1.
What are the key properties of 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 451.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).