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

C17H20ClN5O2S — CID 100777893

IUPAC1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1
InChIInChI=1S/C17H20ClN5O2S/c18-14-12-15(25-13-4-2-1-3-5-13)21-16(20-14)22-17(26)19-6-7-23-8-10-24-11-9-23/h1-5,12H,6-11H2,(H2,19,20,21,22,26)
InChIKeyZXNFGLNSPFUEJX-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.54
Rot. Bonds6

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

1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777893) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777893
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1
InChIInChI=1S/C17H20ClN5O2S/c18-14-12-15(25-13-4-2-1-3-5-13)21-16(20-14)22-17(26)19-6-7-23-8-10-24-11-9-23/h1-5,12H,6-11H2,(H2,19,20,21,22,26)
InChIKeyZXNFGLNSPFUEJX-UHFFFAOYSA-N
XLogP2.54
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779480
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-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
2-chloro-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 117094318
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea (CID 100777893) is 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1.
What is the InChIKey of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is ZXNFGLNSPFUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c18-14-12-15(25-13-4-2-1-3-5-13)21-16(20-14)22-17(26)19-6-7-23-8-10-24-11-9-23/h1-5,12H,6-11H2,(H2,19,20,21,22,26).
What are the key properties of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 393.90 g/mol, XLogP of 2.54, 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-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).