1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea

C22H28FN5O3S — CID 100790053

IUPAC1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESCOc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1
InChIInChI=1S/C22H28FN5O3S/c1-29-19-14-18(28-8-12-31-13-9-28)25-20(26-19)27-21(32)24-15-22(6-10-30-11-7-22)16-2-4-17(23)5-3-16/h2-5,14H,6-13,15H2,1H3,(H2,24,25,26,27,32)
InChIKeyQNOXIRJQVBGIII-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.50
Rot. Bonds6

About 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea (PubChem CID 100790053) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
PubChem CID100790053
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESCOc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1
InChIInChI=1S/C22H28FN5O3S/c1-29-19-14-18(28-8-12-31-13-9-28)25-20(26-19)27-21(32)24-15-22(6-10-30-11-7-22)16-2-4-17(23)5-3-16/h2-5,14H,6-13,15H2,1H3,(H2,24,25,26,27,32)
InChIKeyQNOXIRJQVBGIII-UHFFFAOYSA-N
XLogP2.50
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786965
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100789468
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788870
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786971
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea (CID 100790053) is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea is COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The InChIKey is QNOXIRJQVBGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-29-19-14-18(28-8-12-31-13-9-28)25-20(26-19)27-21(32)24-15-22(6-10-30-11-7-22)16-2-4-17(23)5-3-16/h2-5,14H,6-13,15H2,1H3,(H2,24,25,26,27,32).
What are the key properties of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea has a molecular weight of 461.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100790053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).