(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H25N5O2 — CID 89489799

IUPAC(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H25N5O2/c1-15(2)19-14-29-22(28)27(19)20-10-11-23-21(25-20)24-16(3)17-6-8-18(9-7-17)26-12-4-5-13-26/h4-13,15-16,19H,14H2,1-3H3,(H,23,24,25)/t16?,19-/m1/s1
InChIKeyQKEFSEHNRHABOP-LRTDYKAYSA-N
MW391.48 g/mol
LogP4.42
Rot. Bonds6

About (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89489799) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89489799
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H25N5O2/c1-15(2)19-14-29-22(28)27(19)20-10-11-23-21(25-20)24-16(3)17-6-8-18(9-7-17)26-12-4-5-13-26/h4-13,15-16,19H,14H2,1-3H3,(H,23,24,25)/t16?,19-/m1/s1
InChIKeyQKEFSEHNRHABOP-LRTDYKAYSA-N
XLogP4.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89489799) is (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is QKEFSEHNRHABOP-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15(2)19-14-29-22(28)27(19)20-10-11-23-21(25-20)24-16(3)17-6-8-18(9-7-17)26-12-4-5-13-26/h4-13,15-16,19H,14H2,1-3H3,(H,23,24,25)/t16?,19-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 391.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).