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

C31H38N6OS — CID 100789403

IUPAC1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C31H38N6OS/c39-30(32-23-31(14-18-38-19-15-31)26-12-4-3-5-13-26)35-29-33-27(36-16-8-1-2-9-17-36)20-28(34-29)37-21-24-10-6-7-11-25(24)22-37/h3-7,10-13,20H,1-2,8-9,14-19,21-23H2,(H2,32,33,34,35,39)
InChIKeyUMISKJXJVYCXOK-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.41
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789403) has the molecular formula C31H38N6OS and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789403
Molecular FormulaC31H38N6OS
Molecular Weight542.75 g/mol
Exact Mass542.28
IUPAC Name1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C31H38N6OS/c39-30(32-23-31(14-18-38-19-15-31)26-12-4-3-5-13-26)35-29-33-27(36-16-8-1-2-9-17-36)20-28(34-29)37-21-24-10-6-7-11-25(24)22-37/h3-7,10-13,20H,1-2,8-9,14-19,21-23H2,(H2,32,33,34,35,39)
InChIKeyUMISKJXJVYCXOK-UHFFFAOYSA-N
XLogP5.41
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.41
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-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789392
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-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
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-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789405
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789403) is 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is UMISKJXJVYCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS/c39-30(32-23-31(14-18-38-19-15-31)26-12-4-3-5-13-26)35-29-33-27(36-16-8-1-2-9-17-36)20-28(34-29)37-21-24-10-6-7-11-25(24)22-37/h3-7,10-13,20H,1-2,8-9,14-19,21-23H2,(H2,32,33,34,35,39).
What are the key properties of 1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 542.75 g/mol, XLogP of 5.41, 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-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).