1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C21H27N5OS — CID 100790930

IUPAC1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1)NC1CCCCC1
InChIInChI=1S/C21H27N5OS/c28-21(22-16-9-3-1-4-10-16)25-20-23-18(26-13-7-8-14-26)15-19(24-20)27-17-11-5-2-6-12-17/h2,5-6,11-12,15-16H,1,3-4,7-10,13-14H2,(H2,22,23,24,25,28)
InChIKeyBEPZFYKHEAGBKO-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.49
Rot. Bonds5

About 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100790930) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100790930
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1)NC1CCCCC1
InChIInChI=1S/C21H27N5OS/c28-21(22-16-9-3-1-4-10-16)25-20-23-18(26-13-7-8-14-26)15-19(24-20)27-17-11-5-2-6-12-17/h2,5-6,11-12,15-16H,1,3-4,7-10,13-14H2,(H2,22,23,24,25,28)
InChIKeyBEPZFYKHEAGBKO-UHFFFAOYSA-N
XLogP4.49
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.49
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-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100791279
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100790493
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100790930) is 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is BEPZFYKHEAGBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c28-21(22-16-9-3-1-4-10-16)25-20-23-18(26-13-7-8-14-26)15-19(24-20)27-17-11-5-2-6-12-17/h2,5-6,11-12,15-16H,1,3-4,7-10,13-14H2,(H2,22,23,24,25,28).
What are the key properties of 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 397.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100790930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).