(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H27FN6O2 — CID 139507540

IUPAC(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H27FN6O2/c1-15(17-4-2-16(3-5-17)13-27-10-8-23-9-11-27)25-20-24-7-6-19(26-20)28-18(12-22)14-30-21(28)29/h2-7,15,18,23H,8-14H2,1H3,(H,24,25,26)/t15?,18-/m0/s1
InChIKeyQNTURKBBXNKAQD-PKHIMPSTSA-N
MW414.49 g/mol
LogP2.35
Rot. Bonds7

About (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507540) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507540
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H27FN6O2/c1-15(17-4-2-16(3-5-17)13-27-10-8-23-9-11-27)25-20-24-7-6-19(26-20)28-18(12-22)14-30-21(28)29/h2-7,15,18,23H,8-14H2,1H3,(H,24,25,26)/t15?,18-/m0/s1
InChIKeyQNTURKBBXNKAQD-PKHIMPSTSA-N
XLogP2.35
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507540) is (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is QNTURKBBXNKAQD-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-15(17-4-2-16(3-5-17)13-27-10-8-23-9-11-27)25-20-24-7-6-19(26-20)28-18(12-22)14-30-21(28)29/h2-7,15,18,23H,8-14H2,1H3,(H,24,25,26)/t15?,18-/m0/s1.
What are the key properties of (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 414.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).