1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea

C27H31N5OS — CID 100786274

IUPAC1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1
InChIInChI=1S/C27H31N5OS/c34-26(28-20-27(15-7-8-16-27)21-11-3-1-4-12-21)31-25-29-23(32-17-9-10-18-32)19-24(30-25)33-22-13-5-2-6-14-22/h1-6,11-14,19H,7-10,15-18,20H2,(H2,28,29,30,31,34)
InChIKeyWKPDHBOLFXAWKQ-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.67
Rot. Bonds7

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

1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786274) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786274
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1
InChIInChI=1S/C27H31N5OS/c34-26(28-20-27(15-7-8-16-27)21-11-3-1-4-12-21)31-25-29-23(32-17-9-10-18-32)19-24(30-25)33-22-13-5-2-6-14-22/h1-6,11-14,19H,7-10,15-18,20H2,(H2,28,29,30,31,34)
InChIKeyWKPDHBOLFXAWKQ-UHFFFAOYSA-N
XLogP5.67
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.67
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-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786274) is 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is WKPDHBOLFXAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c34-26(28-20-27(15-7-8-16-27)21-11-3-1-4-12-21)31-25-29-23(32-17-9-10-18-32)19-24(30-25)33-22-13-5-2-6-14-22/h1-6,11-14,19H,7-10,15-18,20H2,(H2,28,29,30,31,34).
What are the key properties of 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 473.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).