3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

C21H22ClN7O2 — CID 130384671

IUPAC3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OCC2C2CC2)nc(N[C@H](C)c2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12-9-19(29-18(14-3-4-14)11-31-21(29)30)25-20(23-12)24-13(2)17-10-28(27-26-17)16-7-5-15(22)6-8-16/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,23,24,25)/t13-,18?/m1/s1
InChIKeyGPQKXIYIGMZRCV-YJJYDOSJSA-N
MW439.91 g/mol
LogP3.93
Rot. Bonds6

About 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (PubChem CID 130384671) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
PubChem CID130384671
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OCC2C2CC2)nc(N[C@H](C)c2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12-9-19(29-18(14-3-4-14)11-31-21(29)30)25-20(23-12)24-13(2)17-10-28(27-26-17)16-7-5-15(22)6-8-16/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,23,24,25)/t13-,18?/m1/s1
InChIKeyGPQKXIYIGMZRCV-YJJYDOSJSA-N
XLogP3.93
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 118894440
(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 154591504
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90451832
3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 130384663
(4S)-4-cyclopropyl-3-[6-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90422602
(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451991
(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 118900519
(4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 154960817
(4R)-3-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90451830
(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 152895550
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730222
4-cyclopropyl-3-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
CID 154974845

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (CID 130384671) is 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is Cc1cc(N2C(=O)OCC2C2CC2)nc(N[C@H](C)c2cn(-c3ccc(Cl)cc3)nn2)n1.
What is the InChIKey of 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The InChIKey is GPQKXIYIGMZRCV-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-12-9-19(29-18(14-3-4-14)11-31-21(29)30)25-20(23-12)24-13(2)17-10-28(27-26-17)16-7-5-15(22)6-8-16/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,23,24,25)/t13-,18?/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one has a molecular weight of 439.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130384671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).