1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea

C24H27N5O2S — CID 100785522

IUPAC1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H27N5O2S/c32-24(25-13-7-10-19-8-3-1-4-9-19)28-23-26-21(29-14-16-30-17-15-29)18-22(27-23)31-20-11-5-2-6-12-20/h1-6,8-9,11-12,18H,7,10,13-17H2,(H2,25,26,27,28,32)
InChIKeyBUJNTVMAUCIXOG-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.02
Rot. Bonds8

About 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea

1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea (PubChem CID 100785522) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
PubChem CID100785522
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H27N5O2S/c32-24(25-13-7-10-19-8-3-1-4-9-19)28-23-26-21(29-14-16-30-17-15-29)18-22(27-23)31-20-11-5-2-6-12-20/h1-6,8-9,11-12,18H,7,10,13-17H2,(H2,25,26,27,28,32)
InChIKeyBUJNTVMAUCIXOG-UHFFFAOYSA-N
XLogP4.02
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785502
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785499
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779480
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777757
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777893
1-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785393
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea (CID 100785522) is 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea is S=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The InChIKey is BUJNTVMAUCIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c32-24(25-13-7-10-19-8-3-1-4-9-19)28-23-26-21(29-14-16-30-17-15-29)18-22(27-23)31-20-11-5-2-6-12-20/h1-6,8-9,11-12,18H,7,10,13-17H2,(H2,25,26,27,28,32).
What are the key properties of 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea has a molecular weight of 449.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).