1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea

C20H27N5O2S — CID 100781041

IUPAC1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-26-16-9-7-15(8-10-16)14-21-20(28)24-19-22-17(13-18(23-19)27-2)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyUXXGOHNNJCWVHH-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 100781041) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID100781041
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-26-16-9-7-15(8-10-16)14-21-20(28)24-19-22-17(13-18(23-19)27-2)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyUXXGOHNNJCWVHH-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197099
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197092
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-(4-methoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775059
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 100781041) is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2nc(OC)cc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is UXXGOHNNJCWVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-26-16-9-7-15(8-10-16)14-21-20(28)24-19-22-17(13-18(23-19)27-2)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3,(H2,21,22,23,24,28).
What are the key properties of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 401.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100781041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).