1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C29H42N6OS — CID 133178947

IUPAC1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCC1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C29H42N6OS/c1-23-11-7-10-18-35(23)26-21-25(34-16-8-2-3-9-17-34)31-27(32-26)33-28(37)30-22-29(14-19-36-20-15-29)24-12-5-4-6-13-24/h4-6,12-13,21,23H,2-3,7-11,14-20,22H2,1H3,(H2,30,31,32,33,37)
InChIKeyKEBRONXZBMHGFO-UHFFFAOYSA-N
MW522.76 g/mol
LogP5.27
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 133178947) has the molecular formula C29H42N6OS and a molecular weight of 522.76 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID133178947
Molecular FormulaC29H42N6OS
Molecular Weight522.76 g/mol
Exact Mass522.31
IUPAC Name1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCC1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C29H42N6OS/c1-23-11-7-10-18-35(23)26-21-25(34-16-8-2-3-9-17-34)31-27(32-26)33-28(37)30-22-29(14-19-36-20-15-29)24-12-5-4-6-13-24/h4-6,12-13,21,23H,2-3,7-11,14-20,22H2,1H3,(H2,30,31,32,33,37)
InChIKeyKEBRONXZBMHGFO-UHFFFAOYSA-N
XLogP5.27
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 55.27
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-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100789788
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100789790
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100789901
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789380
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789378
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789403
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789371
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
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 133178947) is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is CC1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is KEBRONXZBMHGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6OS/c1-23-11-7-10-18-35(23)26-21-25(34-16-8-2-3-9-17-34)31-27(32-26)33-28(37)30-22-29(14-19-36-20-15-29)24-12-5-4-6-13-24/h4-6,12-13,21,23H,2-3,7-11,14-20,22H2,1H3,(H2,30,31,32,33,37).
What are the key properties of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 522.76 g/mol, XLogP of 5.27, 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-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 133178947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).