1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea

C13H20ClN5O2S — CID 100777462

IUPAC1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H20ClN5O2S/c1-20-6-2-3-15-13(22)18-12-16-10(14)9-11(17-12)19-4-7-21-8-5-19/h9H,2-8H2,1H3,(H2,15,16,17,18,22)
InChIKeyFKOBQSIZCACKBG-UHFFFAOYSA-N
MW345.86 g/mol
LogP1.29
Rot. Bonds6

About 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea

1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 100777462) has the molecular formula C13H20ClN5O2S and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
PubChem CID100777462
Molecular FormulaC13H20ClN5O2S
Molecular Weight345.86 g/mol
Exact Mass345.10
IUPAC Name1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H20ClN5O2S/c1-20-6-2-3-15-13(22)18-12-16-10(14)9-11(17-12)19-4-7-21-8-5-19/h9H,2-8H2,1H3,(H2,15,16,17,18,22)
InChIKeyFKOBQSIZCACKBG-UHFFFAOYSA-N
XLogP1.29
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 51.29
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-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777427
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777403
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777450
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea (CID 100777462) is 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is FKOBQSIZCACKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2S/c1-20-6-2-3-15-13(22)18-12-16-10(14)9-11(17-12)19-4-7-21-8-5-19/h9H,2-8H2,1H3,(H2,15,16,17,18,22).
What are the key properties of 1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea?
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 345.86 g/mol, XLogP of 1.29, 6 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-(3-methoxypropyl)thiourea is sourced from PubChem (CID 100777462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).