[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

C18H18ClFN4O2 — CID 162385023

IUPAC[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESO=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCCOC1
InChIInChI=1S/C18H18ClFN4O2/c19-13-4-11-5-14(7-15(11)16(20)6-13)23-18-21-8-12(9-22-18)17(25)24-2-1-3-26-10-24/h4,6,8-9,14H,1-3,5,7,10H2,(H,21,22,23)/t14-/m0/s1
InChIKeyJYXPHDCTOLFSKT-AWEZNQCLSA-N
MW376.82 g/mol
LogP2.67
Rot. Bonds3

About [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (PubChem CID 162385023) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
PubChem CID162385023
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESO=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCCOC1
InChIInChI=1S/C18H18ClFN4O2/c19-13-4-11-5-14(7-15(11)16(20)6-13)23-18-21-8-12(9-22-18)17(25)24-2-1-3-26-10-24/h4,6,8-9,14H,1-3,5,7,10H2,(H,21,22,23)/t14-/m0/s1
InChIKeyJYXPHDCTOLFSKT-AWEZNQCLSA-N
XLogP2.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The IUPAC name of [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (CID 162385023) is [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The canonical SMILES for [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is O=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCCOC1.
What is the InChIKey of [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The InChIKey is JYXPHDCTOLFSKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c19-13-4-11-5-14(7-15(11)16(20)6-13)23-18-21-8-12(9-22-18)17(25)24-2-1-3-26-10-24/h4,6,8-9,14H,1-3,5,7,10H2,(H,21,22,23)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
[2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone has a molecular weight of 376.82 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 162385023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).