(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H25N7O2 — CID 89489819

IUPAC(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nnn1-c1ccccc1
InChIInChI=1S/C21H25N7O2/c1-13(2)17-12-30-21(29)27(17)18-10-11-22-20(24-18)23-14(3)19-15(4)28(26-25-19)16-8-6-5-7-9-16/h5-11,13-14,17H,12H2,1-4H3,(H,22,23,24)/t14?,17-/m1/s1
InChIKeyNVMFPCJZNORIFN-FBMWCMRBSA-N
MW407.48 g/mol
LogP3.52
Rot. Bonds6

About (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489819) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489819
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nnn1-c1ccccc1
InChIInChI=1S/C21H25N7O2/c1-13(2)17-12-30-21(29)27(17)18-10-11-22-20(24-18)23-14(3)19-15(4)28(26-25-19)16-8-6-5-7-9-16/h5-11,13-14,17H,12H2,1-4H3,(H,22,23,24)/t14?,17-/m1/s1
InChIKeyNVMFPCJZNORIFN-FBMWCMRBSA-N
XLogP3.52
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrazin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52941430
US9434719, 388 as TFA salt
CID 86269829
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 86269832
US9434719, 399 as TFA salt
CID 86270015
(S)-3-(2-(((S)-1-(1-(4-Chlorophenyl)-1H-imidazol-4-yl)ethyl)amino)-6-methylpyrimidin-4-yl)-4-cyclopropyloxazolidin-2-one
CID 86299415
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 90452084
US9434719, 450 as TFA salt
CID 90454346

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489819) is (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1c(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nnn1-c1ccccc1.
What is the InChIKey of (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NVMFPCJZNORIFN-FBMWCMRBSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-13(2)17-12-30-21(29)27(17)18-10-11-22-20(24-18)23-14(3)19-15(4)28(26-25-19)16-8-6-5-7-9-16/h5-11,13-14,17H,12H2,1-4H3,(H,22,23,24)/t14?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 407.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(5-methyl-1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).