3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H32N4O3 — CID 78104820

IUPAC3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)ccc1OCC(C)C
InChIInChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26)
InChIKeyOKXLHEMRMSXABA-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.97
Rot. Bonds8

About 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 78104820) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID78104820
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)ccc1OCC(C)C
InChIInChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26)
InChIKeyOKXLHEMRMSXABA-UHFFFAOYSA-N
XLogP4.97
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730231
(4S)-3-[2-[1-(3,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479370
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130274237
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730222
3-[2-[1-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123270812
(4S)-3-[2-[[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489738
(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 164929002
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304
(4S)-4-propan-2-yl-3-[2-[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130273094
(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489854

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 78104820) is 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)ccc1OCC(C)C.
What is the InChIKey of 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OKXLHEMRMSXABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26).
What are the key properties of 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 412.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 78104820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).