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

C23H30N4O3 — CID 89490018

IUPAC(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCOC1(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-5-30-23(11-12-23)18-8-6-17(7-9-18)16(4)25-21-24-13-10-20(26-21)27-19(15(2)3)14-29-22(27)28/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,24,25,26)/t16-,19+/m0/s1
InChIKeyAILGYZAYHCUUOO-QFBILLFUSA-N
MW410.52 g/mol
LogP4.66
Rot. Bonds8

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

(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490018) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490018
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCOC1(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-5-30-23(11-12-23)18-8-6-17(7-9-18)16(4)25-21-24-13-10-20(26-21)27-19(15(2)3)14-29-22(27)28/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,24,25,26)/t16-,19+/m0/s1
InChIKeyAILGYZAYHCUUOO-QFBILLFUSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490018) is (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]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-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCOC1(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AILGYZAYHCUUOO-QFBILLFUSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-5-30-23(11-12-23)18-8-6-17(7-9-18)16(4)25-21-24-13-10-20(26-21)27-19(15(2)3)14-29-22(27)28/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,24,25,26)/t16-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 410.52 g/mol, XLogP of 4.66, 8 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-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).