(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H22ClN5O3 — CID 146221941

IUPAC(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H22ClN5O3/c1-11(2)17-10-30-21(29)27(17)18-6-7-23-20(26-18)24-12(3)15-9-13-8-14(22)4-5-16(13)25-19(15)28/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,23,24,26)/t12?,17-/m1/s1
InChIKeyBQXMMSHPKZRVGT-RGUGMKFQSA-N
MW427.89 g/mol
LogP4.13
Rot. Bonds5

About (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 146221941) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID146221941
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H22ClN5O3/c1-11(2)17-10-30-21(29)27(17)18-6-7-23-20(26-18)24-12(3)15-9-13-8-14(22)4-5-16(13)25-19(15)28/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,23,24,26)/t12?,17-/m1/s1
InChIKeyBQXMMSHPKZRVGT-RGUGMKFQSA-N
XLogP4.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 146221941) is (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BQXMMSHPKZRVGT-RGUGMKFQSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-11(2)17-10-30-21(29)27(17)18-6-7-23-20(26-18)24-12(3)15-9-13-8-14(22)4-5-16(13)25-19(15)28/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,23,24,26)/t12?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 427.89 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 146221941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).