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

C25H34N4O3 — CID 90349515

IUPAC(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCCCC3)c2)n1
InChIInChI=1S/C25H34N4O3/c1-17(2)22-16-31-25(30)29(22)23-13-14-26-24(28-23)27-18(3)19-9-8-12-21(15-19)32-20-10-6-4-5-7-11-20/h8-9,12-15,17-18,20,22H,4-7,10-11,16H2,1-3H3,(H,26,27,28)/t18-,22+/m0/s1
InChIKeyFIGZCGZFCHCSMY-PGRDOPGGSA-N
MW438.57 g/mol
LogP5.73
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90349515) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90349515
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCCCC3)c2)n1
InChIInChI=1S/C25H34N4O3/c1-17(2)22-16-31-25(30)29(22)23-13-14-26-24(28-23)27-18(3)19-9-8-12-21(15-19)32-20-10-6-4-5-7-11-20/h8-9,12-15,17-18,20,22H,4-7,10-11,16H2,1-3H3,(H,26,27,28)/t18-,22+/m0/s1
InChIKeyFIGZCGZFCHCSMY-PGRDOPGGSA-N
XLogP5.73
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489738
(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349525
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304
(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-(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-[1-(3,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479370
(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-(6-piperidin-4-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135155075
(4S)-3-[2-[1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347630
4-propan-2-yl-3-[2-(1-pyrimidin-2-ylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123238043

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90349515) is (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCCCC3)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FIGZCGZFCHCSMY-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17(2)22-16-31-25(30)29(22)23-13-14-26-24(28-23)27-18(3)19-9-8-12-21(15-19)32-20-10-6-4-5-7-11-20/h8-9,12-15,17-18,20,22H,4-7,10-11,16H2,1-3H3,(H,26,27,28)/t18-,22+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 438.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).