1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea

C24H26N4O2S — CID 100786234

IUPAC1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCOc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C24H26N4O2S/c1-29-20-16-21(30-19-12-6-3-7-13-19)27-22(26-20)28-23(31)25-17-24(14-8-9-15-24)18-10-4-2-5-11-18/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H2,25,26,27,28,31)
InChIKeyKPCDJCGHCVIKKR-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.08
Rot. Bonds7

About 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea

1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786234) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786234
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCOc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C24H26N4O2S/c1-29-20-16-21(30-19-12-6-3-7-13-19)27-22(26-20)28-23(31)25-17-24(14-8-9-15-24)18-10-4-2-5-11-18/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H2,25,26,27,28,31)
InChIKeyKPCDJCGHCVIKKR-UHFFFAOYSA-N
XLogP5.08
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.08
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-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
CID 100787675
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789448
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
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-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786234) is 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1.
What is the InChIKey of 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is KPCDJCGHCVIKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-29-20-16-21(30-19-12-6-3-7-13-19)27-22(26-20)28-23(31)25-17-24(14-8-9-15-24)18-10-4-2-5-11-18/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H2,25,26,27,28,31).
What are the key properties of 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 434.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).