3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

C16H18ClN5O3 — CID 89489884

IUPAC3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C16H18ClN5O3/c1-9(10-6-11(17)13(23)19-7-10)20-14-18-5-4-12(21-14)22-15(24)25-8-16(22,2)3/h4-7,9H,8H2,1-3H3,(H,19,23)(H,18,20,21)/t9-/m0/s1
InChIKeyJYTAVEDKQKVWJK-VIFPVBQESA-N
MW363.81 g/mol
LogP2.73
Rot. Bonds4

About 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 89489884) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID89489884
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C16H18ClN5O3/c1-9(10-6-11(17)13(23)19-7-10)20-14-18-5-4-12(21-14)22-15(24)25-8-16(22,2)3/h4-7,9H,8H2,1-3H3,(H,19,23)(H,18,20,21)/t9-/m0/s1
InChIKeyJYTAVEDKQKVWJK-VIFPVBQESA-N
XLogP2.73
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 89489884) is 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is JYTAVEDKQKVWJK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-9(10-6-11(17)13(23)19-7-10)20-14-18-5-4-12(21-14)22-15(24)25-8-16(22,2)3/h4-7,9H,8H2,1-3H3,(H,19,23)(H,18,20,21)/t9-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 363.81 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).