1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C23H32N6O2S — CID 100781132

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCCC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H32N6O2S/c1-17-5-3-4-10-29(17)21-15-20(28-11-13-31-14-12-28)25-22(26-21)27-23(32)24-16-18-6-8-19(30-2)9-7-18/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H2,24,25,26,27,32)/t17-/m0/s1
InChIKeySKTNSAQXTJLBFJ-KRWDZBQOSA-N
MW456.62 g/mol
LogP3.19
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100781132) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100781132
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCCC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H32N6O2S/c1-17-5-3-4-10-29(17)21-15-20(28-11-13-31-14-12-28)25-22(26-21)27-23(32)24-16-18-6-8-19(30-2)9-7-18/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H2,24,25,26,27,32)/t17-/m0/s1
InChIKeySKTNSAQXTJLBFJ-KRWDZBQOSA-N
XLogP3.19
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781162
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791778
1-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197211
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782300
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100781132) is 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCCC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is SKTNSAQXTJLBFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-17-5-3-4-10-29(17)21-15-20(28-11-13-31-14-12-28)25-22(26-21)27-23(32)24-16-18-6-8-19(30-2)9-7-18/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H2,24,25,26,27,32)/t17-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 456.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100781132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).