3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H31FN4O3 — CID 130273051

IUPAC3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)C2CCC(Oc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H31FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h6-7,10-13,15-17,19,21H,4-5,8-9,14H2,1-3H3,(H,26,27,28)/t16-,17?,19?,21?/m0/s1
InChIKeyDXBYDNAUGBHHQT-CFPKBJOXSA-N
MW442.54 g/mol
LogP5.04
Rot. Bonds7

About 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 130273051) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID130273051
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)C2CCC(Oc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H31FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h6-7,10-13,15-17,19,21H,4-5,8-9,14H2,1-3H3,(H,26,27,28)/t16-,17?,19?,21?/m0/s1
InChIKeyDXBYDNAUGBHHQT-CFPKBJOXSA-N
XLogP5.04
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-[2-[1-[4-(oxan-4-yloxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489992
(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730273
(4S)-3-[2-[[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130273207
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(4S)-3-[2-[[(1S)-1-(3-cyclohexyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349526
(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349515
4-propan-2-yl-3-[2-[1-[1-(pyridine-4-carbonyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123932230
(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90417311
(4S)-3-[2-[1-(6-piperidin-4-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135155075
(4S)-3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130273182
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304
3-[2-[1-[1-(oxane-4-carbonyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123345605

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 130273051) is 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)C2CCC(Oc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DXBYDNAUGBHHQT-CFPKBJOXSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h6-7,10-13,15-17,19,21H,4-5,8-9,14H2,1-3H3,(H,26,27,28)/t16-,17?,19?,21?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 442.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[4-(4-fluorophenoxy)cyclohexyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130273051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).