1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C23H31ClN6OS — CID 100781528

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C23H31ClN6OS/c1-16-11-17(2)15-30(14-16)21-12-20(29-7-9-31-10-8-29)26-22(27-21)28-23(32)25-13-18-3-5-19(24)6-4-18/h3-6,12,16-17H,7-11,13-15H2,1-2H3,(H2,25,26,27,28,32)/t16-,17-/m0/s1
InChIKeySDVJDZIBBCIESH-IRXDYDNUSA-N
MW475.06 g/mol
LogP3.94
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100781528) has the molecular formula C23H31ClN6OS and a molecular weight of 475.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100781528
Molecular FormulaC23H31ClN6OS
Molecular Weight475.06 g/mol
Exact Mass474.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C23H31ClN6OS/c1-16-11-17(2)15-30(14-16)21-12-20(29-7-9-31-10-8-29)26-22(27-21)28-23(32)25-13-18-3-5-19(24)6-4-18/h3-6,12,16-17H,7-11,13-15H2,1-2H3,(H2,25,26,27,28,32)/t16-,17-/m0/s1
InChIKeySDVJDZIBBCIESH-IRXDYDNUSA-N
XLogP3.94
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 53.94
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-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133197153
1-[(4-chlorophenyl)methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781626
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791783
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791492
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100781528) is 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is SDVJDZIBBCIESH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31ClN6OS/c1-16-11-17(2)15-30(14-16)21-12-20(29-7-9-31-10-8-29)26-22(27-21)28-23(32)25-13-18-3-5-19(24)6-4-18/h3-6,12,16-17H,7-11,13-15H2,1-2H3,(H2,25,26,27,28,32)/t16-,17-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 475.06 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100781528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).