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

C27H37ClN6OS — CID 100786639

IUPAC1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C27H37ClN6OS/c1-20-8-12-33(13-9-20)23-18-24(34-14-16-35-17-15-34)31-25(30-23)32-26(36)29-19-27(10-2-3-11-27)21-4-6-22(28)7-5-21/h4-7,18,20H,2-3,8-17,19H2,1H3,(H2,29,30,31,32,36)
InChIKeyVGTZTMKRFZAOKD-UHFFFAOYSA-N
MW529.15 g/mol
LogP5.00
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100786639) has the molecular formula C27H37ClN6OS and a molecular weight of 529.15 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100786639
Molecular FormulaC27H37ClN6OS
Molecular Weight529.15 g/mol
Exact Mass528.24
IUPAC Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C27H37ClN6OS/c1-20-8-12-33(13-9-20)23-18-24(34-14-16-35-17-15-34)31-25(30-23)32-26(36)29-19-27(10-2-3-11-27)21-4-6-22(28)7-5-21/h4-7,18,20H,2-3,8-17,19H2,1H3,(H2,29,30,31,32,36)
InChIKeyVGTZTMKRFZAOKD-UHFFFAOYSA-N
XLogP5.00
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 55.00
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-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100788231
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788201

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100786639) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is VGTZTMKRFZAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6OS/c1-20-8-12-33(13-9-20)23-18-24(34-14-16-35-17-15-34)31-25(30-23)32-26(36)29-19-27(10-2-3-11-27)21-4-6-22(28)7-5-21/h4-7,18,20H,2-3,8-17,19H2,1H3,(H2,29,30,31,32,36).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 529.15 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).