1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea

C26H25N5O3S — CID 100779480

IUPAC1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESS=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H25N5O3S/c35-26(27-18-21-11-12-22(33-21)19-7-3-1-4-8-19)30-25-28-23(31-13-15-32-16-14-31)17-24(29-25)34-20-9-5-2-6-10-20/h1-12,17H,13-16,18H2,(H2,27,28,29,30,35)
InChIKeyRFRHHBQGRPCEJV-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.85
Rot. Bonds7

About 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 100779480) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
PubChem CID100779480
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESS=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H25N5O3S/c35-26(27-18-21-11-12-22(33-21)19-7-3-1-4-8-19)30-25-28-23(31-13-15-32-16-14-31)17-24(29-25)34-20-9-5-2-6-10-20/h1-12,17H,13-16,18H2,(H2,27,28,29,30,35)
InChIKeyRFRHHBQGRPCEJV-UHFFFAOYSA-N
XLogP4.85
TPSA84.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.85
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-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779508
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 100780068
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779383
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046544
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125046015
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779493
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100779813

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 100779480) is 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea is S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The InChIKey is RFRHHBQGRPCEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c35-26(27-18-21-11-12-22(33-21)19-7-3-1-4-8-19)30-25-28-23(31-13-15-32-16-14-31)17-24(29-25)34-20-9-5-2-6-10-20/h1-12,17H,13-16,18H2,(H2,27,28,29,30,35).
What are the key properties of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea?
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 487.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).