2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine

C31H36Cl2N6O3 — CID 161294790

IUPAC2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine
SMILESC.Clc1ncc(CN2CCOC(c3ccccc3)C2)cn1.O=Cc1cnc(Cl)nc1.c1ccc(C2CNCCO2)cc1
InChIInChI=1S/C15H16ClN3O.C10H13NO.C5H3ClN2O.CH4/c16-15-17-8-12(9-18-15)10-19-6-7-20-14(11-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-8-11-6-7-12-10;6-5-7-1-4(3-9)2-8-5;/h1-5,8-9,14H,6-7,10-11H2;1-5,10-11H,6-8H2;1-3H;1H4
InChIKeyVGVFWVOSVMUHHI-UHFFFAOYSA-N
MW611.57 g/mol
LogP5.63
Rot. Bonds5

About 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine

2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine (PubChem CID 161294790) has the molecular formula C31H36Cl2N6O3 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine.

Molecular Properties

Compound Name2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine
PubChem CID161294790
Molecular FormulaC31H36Cl2N6O3
Molecular Weight611.57 g/mol
Exact Mass610.22
IUPAC Name2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine
SMILESC.Clc1ncc(CN2CCOC(c3ccccc3)C2)cn1.O=Cc1cnc(Cl)nc1.c1ccc(C2CNCCO2)cc1
InChIInChI=1S/C15H16ClN3O.C10H13NO.C5H3ClN2O.CH4/c16-15-17-8-12(9-18-15)10-19-6-7-20-14(11-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-8-11-6-7-12-10;6-5-7-1-4(3-9)2-8-5;/h1-5,8-9,14H,6-7,10-11H2;1-5,10-11H,6-8H2;1-3H;1H4
InChIKeyVGVFWVOSVMUHHI-UHFFFAOYSA-N
XLogP5.63
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide
CID 72876149
N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-2-(ethylamino)-5-pyrimidinecarboxamide
CID 72935493
N-methyl-2-[4-[(2S)-morpholin-2-yl]anilino]pyrimidine-5-carboxamide;N-methyl-2-[4-[(2R)-morpholin-2-yl]anilino]pyrimidine-5-carboxamide
CID 68328112
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;dihydrochloride
CID 68433981
4-[Methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 145395896
N-methyl-2-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]pyrimidine-5-carboxamide
CID 153230579
benzyl N-[1-(2-morpholin-4-ylpyrimidine-5-carbonyl)piperidin-4-yl]carbamate
CID 155067904
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
2-Chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine
CID 159030432
N-methyl-2-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]pyrimidine-5-carboxamide
CID 161569768
Dipotassium;benzyl piperazine-1-carboxylate;ethyl acetate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-piperazin-1-ylpyrimidine-5-carboxylate;ethyl 2-piperidin-1-ylpyrimidine-5-carboxylate;hydride;oxido formate;hydrochloride
CID 167687629
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 46969204

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine?
The IUPAC name of 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine (CID 161294790) is 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine.
What is the SMILES notation for 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine?
The canonical SMILES for 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine is C.Clc1ncc(CN2CCOC(c3ccccc3)C2)cn1.O=Cc1cnc(Cl)nc1.c1ccc(C2CNCCO2)cc1.
What is the InChIKey of 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine?
The InChIKey is VGVFWVOSVMUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O.C10H13NO.C5H3ClN2O.CH4/c16-15-17-8-12(9-18-15)10-19-6-7-20-14(11-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-8-11-6-7-12-10;6-5-7-1-4(3-9)2-8-5;/h1-5,8-9,14H,6-7,10-11H2;1-5,10-11H,6-8H2;1-3H;1H4.
What are the key properties of 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine?
2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine has a molecular weight of 611.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-5-carbaldehyde;4-[(2-chloropyrimidin-5-yl)methyl]-2-phenylmorpholine;methane;2-phenylmorpholine is sourced from PubChem (CID 161294790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).