methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane

C22H28Cl3F2N5O6 — CID 165061597

IUPACmethane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane
SMILESC.C1CCOCC1.COC(=O)c1nc(Cl)nc(Cl)c1F.COC(=O)c1nc(Cl)nc(N2CCOCC2)c1F
InChIInChI=1S/C10H11ClFN3O3.C6H3Cl2FN2O2.C5H10O.CH4/c1-17-9(16)7-6(12)8(14-10(11)13-7)15-2-4-18-5-3-15;1-13-5(12)3-2(9)4(7)11-6(8)10-3;1-2-4-6-5-3-1;/h2-5H2,1H3;1H3;1-5H2;1H4
InChIKeyRHMCJQUTEAEOHC-UHFFFAOYSA-N
MW602.85 g/mol
LogP4.42
Rot. Bonds3

About methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane

methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane (PubChem CID 165061597) has the molecular formula C22H28Cl3F2N5O6 and a molecular weight of 602.85 g/mol. Its IUPAC name is methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane.

Molecular Properties

Compound Namemethane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane
PubChem CID165061597
Molecular FormulaC22H28Cl3F2N5O6
Molecular Weight602.85 g/mol
Exact Mass601.11
IUPAC Namemethane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane
SMILESC.C1CCOCC1.COC(=O)c1nc(Cl)nc(Cl)c1F.COC(=O)c1nc(Cl)nc(N2CCOCC2)c1F
InChIInChI=1S/C10H11ClFN3O3.C6H3Cl2FN2O2.C5H10O.CH4/c1-17-9(16)7-6(12)8(14-10(11)13-7)15-2-4-18-5-3-15;1-13-5(12)3-2(9)4(7)11-6(8)10-3;1-2-4-6-5-3-1;/h2-5H2,1H3;1H3;1-5H2;1H4
InChIKeyRHMCJQUTEAEOHC-UHFFFAOYSA-N
XLogP4.42
TPSA125.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 146469522
methyl 3-chloro-6-morpholin-4-ylpyridine-2-carboxylate
CID 134159276
2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 50993955
tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
1-(2,4-dichloro-6-morpholin-4-ylpyrimidin-5-yl)oxypropan-2-ol
CID 86711745
methyl 4-methyl-1-morpholin-4-ylisoquinoline-3-carboxylate
CID 3021583
4-(6-chloro-5-fluoro-3-methoxy-2-pyridinyl)morpholine
CID 164917508
2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 50993882
1-(2-chloro-7-methyl-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-2-hydroxyethanone
CID 167214059
7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
CID 176594030
2-chloro-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxamide
CID 86618417
methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
CID 131545177

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane?
The IUPAC name of methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane (CID 165061597) is methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane.
What is the SMILES notation for methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane?
The canonical SMILES for methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane is C.C1CCOCC1.COC(=O)c1nc(Cl)nc(Cl)c1F.COC(=O)c1nc(Cl)nc(N2CCOCC2)c1F.
What is the InChIKey of methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane?
The InChIKey is RHMCJQUTEAEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O3.C6H3Cl2FN2O2.C5H10O.CH4/c1-17-9(16)7-6(12)8(14-10(11)13-7)15-2-4-18-5-3-15;1-13-5(12)3-2(9)4(7)11-6(8)10-3;1-2-4-6-5-3-1;/h2-5H2,1H3;1H3;1-5H2;1H4.
What are the key properties of methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane?
methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane has a molecular weight of 602.85 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane is sourced from PubChem (CID 165061597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).