1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C20H25ClN6OS — CID 100781843

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H25ClN6OS/c21-16-6-2-1-5-15(16)14-22-20(29)25-19-23-17(26-7-3-4-8-26)13-18(24-19)27-9-11-28-12-10-27/h1-2,5-6,13H,3-4,7-12,14H2,(H2,22,23,24,25,29)
InChIKeyIGRBEYAZPPOQQE-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.05
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100781843) has the molecular formula C20H25ClN6OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100781843
Molecular FormulaC20H25ClN6OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H25ClN6OS/c21-16-6-2-1-5-15(16)14-22-20(29)25-19-23-17(26-7-3-4-8-26)13-18(24-19)27-9-11-28-12-10-27/h1-2,5-6,13H,3-4,7-12,14H2,(H2,22,23,24,25,29)
InChIKeyIGRBEYAZPPOQQE-UHFFFAOYSA-N
XLogP3.05
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.05
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-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
CID 100782030
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
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-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100781843) is 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCc1ccccc1Cl)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is IGRBEYAZPPOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6OS/c21-16-6-2-1-5-15(16)14-22-20(29)25-19-23-17(26-7-3-4-8-26)13-18(24-19)27-9-11-28-12-10-27/h1-2,5-6,13H,3-4,7-12,14H2,(H2,22,23,24,25,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 432.98 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100781843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).