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

C21H25Cl2N5OS — CID 100789724

IUPAC1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C21H25Cl2N5OS/c22-16-5-3-15(4-6-16)21(7-11-29-12-8-21)14-24-20(30)27-19-25-17(23)13-18(26-19)28-9-1-2-10-28/h3-6,13H,1-2,7-12,14H2,(H2,24,25,26,27,30)
InChIKeySNHUUYNABKPZIT-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.42
Rot. Bonds5

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

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100789724) has the molecular formula C21H25Cl2N5OS and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100789724
Molecular FormulaC21H25Cl2N5OS
Molecular Weight466.44 g/mol
Exact Mass465.12
IUPAC Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C21H25Cl2N5OS/c22-16-5-3-15(4-6-16)21(7-11-29-12-8-21)14-24-20(30)27-19-25-17(23)13-18(26-19)28-9-1-2-10-28/h3-6,13H,1-2,7-12,14H2,(H2,24,25,26,27,30)
InChIKeySNHUUYNABKPZIT-UHFFFAOYSA-N
XLogP4.42
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100790039
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100789694
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789739
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100789724) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is SNHUUYNABKPZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5OS/c22-16-5-3-15(4-6-16)21(7-11-29-12-8-21)14-24-20(30)27-19-25-17(23)13-18(26-19)28-9-1-2-10-28/h3-6,13H,1-2,7-12,14H2,(H2,24,25,26,27,30).
What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 466.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).