1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea

C20H27N5O2S — CID 133197092

IUPAC1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-14-5-4-10-25(13-14)17-11-18(27-3)23-19(22-17)24-20(28)21-12-15-6-8-16(26-2)9-7-15/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H2,21,22,23,24,28)
InChIKeyLNDXEJLXQKHYEM-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.22
Rot. Bonds6

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

1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 133197092) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID133197092
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-14-5-4-10-25(13-14)17-11-18(27-3)23-19(22-17)24-20(28)21-12-15-6-8-16(26-2)9-7-15/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H2,21,22,23,24,28)
InChIKeyLNDXEJLXQKHYEM-UHFFFAOYSA-N
XLogP3.22
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197099
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781191
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260821
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 133197092) is 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCC(C)C3)n2)cc1.
What is the InChIKey of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is LNDXEJLXQKHYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-5-4-10-25(13-14)17-11-18(27-3)23-19(22-17)24-20(28)21-12-15-6-8-16(26-2)9-7-15/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H2,21,22,23,24,28).
What are the key properties of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 401.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 133197092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).