1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea

C17H20ClN5O2S — CID 100781363

IUPAC1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C17H20ClN5O2S/c1-24-13-4-2-12(3-5-13)11-19-17(26)22-16-20-14(18)10-15(21-16)23-6-8-25-9-7-23/h2-5,10H,6-9,11H2,1H3,(H2,19,20,21,22,26)
InChIKeyPFCXYBYKCLCYQQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 100781363) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID100781363
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C17H20ClN5O2S/c1-24-13-4-2-12(3-5-13)11-19-17(26)22-16-20-14(18)10-15(21-16)23-6-8-25-9-7-23/h2-5,10H,6-9,11H2,1H3,(H2,19,20,21,22,26)
InChIKeyPFCXYBYKCLCYQQ-UHFFFAOYSA-N
XLogP2.46
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781132
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 100781363) is 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PFCXYBYKCLCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-24-13-4-2-12(3-5-13)11-19-17(26)22-16-20-14(18)10-15(21-16)23-6-8-25-9-7-23/h2-5,10H,6-9,11H2,1H3,(H2,19,20,21,22,26).
What are the key properties of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 393.90 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100781363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).