1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea

C16H27N5OS — CID 125047851

IUPAC1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H27N5OS/c1-11(2)10-17-16(23)20-15-18-13(9-14(19-15)22-4)21-8-6-5-7-12(21)3/h9,11-12H,5-8,10H2,1-4H3,(H2,17,18,19,20,23)/t12-/m1/s1
InChIKeyBQHXENSGDAYUGR-GFCCVEGCSA-N
MW337.49 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea

1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (PubChem CID 125047851) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
PubChem CID125047851
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H27N5OS/c1-11(2)10-17-16(23)20-15-18-13(9-14(19-15)22-4)21-8-6-5-7-12(21)3/h9,11-12H,5-8,10H2,1-4H3,(H2,17,18,19,20,23)/t12-/m1/s1
InChIKeyBQHXENSGDAYUGR-GFCCVEGCSA-N
XLogP2.81
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.81
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-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776717
1-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254398
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047117
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133197166
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260821
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786971
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045594
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787411

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (CID 125047851) is 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC(C)C)n1.
What is the InChIKey of 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is BQHXENSGDAYUGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-11(2)10-17-16(23)20-15-18-13(9-14(19-15)22-4)21-8-6-5-7-12(21)3/h9,11-12H,5-8,10H2,1-4H3,(H2,17,18,19,20,23)/t12-/m1/s1.
What are the key properties of 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 337.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 125047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).