1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C20H25ClN6S — CID 100784506

IUPAC1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C20H25ClN6S/c21-17-13-18(27-11-3-4-12-27)24-19(23-17)25-20(28)22-14-15-5-7-16(8-6-15)26-9-1-2-10-26/h5-8,13H,1-4,9-12,14H2,(H2,22,23,24,25,28)
InChIKeyPALIUFYMOPEAAK-UHFFFAOYSA-N
MW416.98 g/mol
LogP3.82
Rot. Bonds5

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

1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100784506) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100784506
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C20H25ClN6S/c21-17-13-18(27-11-3-4-12-27)24-19(23-17)25-20(28)22-14-15-5-7-16(8-6-15)26-9-1-2-10-26/h5-8,13H,1-4,9-12,14H2,(H2,22,23,24,25,28)
InChIKeyPALIUFYMOPEAAK-UHFFFAOYSA-N
XLogP3.82
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100784506) is 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is S=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is PALIUFYMOPEAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/c21-17-13-18(27-11-3-4-12-27)24-19(23-17)25-20(28)22-14-15-5-7-16(8-6-15)26-9-1-2-10-26/h5-8,13H,1-4,9-12,14H2,(H2,22,23,24,25,28).
What are the key properties of 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 416.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100784506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).