2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride

C38H36Cl2F4N10O4 — CID 158772870

IUPAC2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(Cl)nc(-c2ncncc2F)cc1=O.Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ncncc2F)cc1=O.Fc1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C19H17F2N5O2.C10H12FNO.C9H6ClFN4O.ClH/c1-25-17(27)8-15(18-14(21)9-22-11-23-18)24-19(25)26-6-7-28-16(10-26)12-2-4-13(20)5-3-12;11-9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-15-7(16)2-6(14-9(15)10)8-5(11)3-12-4-13-8;/h2-5,8-9,11,16H,6-7,10H2,1H3;1-4,10,12H,5-7H2;2-4H,1H3;1H/t16-;10-;;/m11../s1
InChIKeyWEHZLRVNJUEWSH-LERWACRDSA-N
MW843.67 g/mol
LogP5.03
Rot. Bonds5

About 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride

2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride (PubChem CID 158772870) has the molecular formula C38H36Cl2F4N10O4 and a molecular weight of 843.67 g/mol. Its IUPAC name is 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride
PubChem CID158772870
Molecular FormulaC38H36Cl2F4N10O4
Molecular Weight843.67 g/mol
Exact Mass842.22
IUPAC Name2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(Cl)nc(-c2ncncc2F)cc1=O.Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ncncc2F)cc1=O.Fc1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C19H17F2N5O2.C10H12FNO.C9H6ClFN4O.ClH/c1-25-17(27)8-15(18-14(21)9-22-11-23-18)24-19(25)26-6-7-28-16(10-26)12-2-4-13(20)5-3-12;11-9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-15-7(16)2-6(14-9(15)10)8-5(11)3-12-4-13-8;/h2-5,8-9,11,16H,6-7,10H2,1H3;1-4,10,12H,5-7H2;2-4H,1H3;1H/t16-;10-;;/m11../s1
InChIKeyWEHZLRVNJUEWSH-LERWACRDSA-N
XLogP5.03
TPSA155.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride?
The IUPAC name of 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride (CID 158772870) is 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride is Cl.Cn1c(Cl)nc(-c2ncncc2F)cc1=O.Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ncncc2F)cc1=O.Fc1ccc([C@H]2CNCCO2)cc1.
What is the InChIKey of 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride?
The InChIKey is WEHZLRVNJUEWSH-LERWACRDSA-N. The full InChI is InChI=1S/C19H17F2N5O2.C10H12FNO.C9H6ClFN4O.ClH/c1-25-17(27)8-15(18-14(21)9-22-11-23-18)24-19(25)26-6-7-28-16(10-26)12-2-4-13(20)5-3-12;11-9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-15-7(16)2-6(14-9(15)10)8-5(11)3-12-4-13-8;/h2-5,8-9,11,16H,6-7,10H2,1H3;1-4,10,12H,5-7H2;2-4H,1H3;1H/t16-;10-;;/m11../s1.
What are the key properties of 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride?
2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride has a molecular weight of 843.67 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;(2S)-2-(4-fluorophenyl)morpholine;2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(5-fluoropyrimidin-4-yl)-3-methylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 158772870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).