1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea

C25H28N6OS — CID 133197395

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C25H28N6OS/c1-18(19-7-3-2-4-8-19)26-25(33)29-24-27-22(30-11-13-32-14-12-30)15-23(28-24)31-16-20-9-5-6-10-21(20)17-31/h2-10,15,18H,11-14,16-17H2,1H3,(H2,26,27,28,29,33)
InChIKeyVQICMDWAYYPKNA-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.88
Rot. Bonds5

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (PubChem CID 133197395) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
PubChem CID133197395
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C25H28N6OS/c1-18(19-7-3-2-4-8-19)26-25(33)29-24-27-22(30-11-13-32-14-12-30)15-23(28-24)31-16-20-9-5-6-10-21(20)17-31/h2-10,15,18H,11-14,16-17H2,1H3,(H2,26,27,28,29,33)
InChIKeyVQICMDWAYYPKNA-UHFFFAOYSA-N
XLogP3.88
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.88
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-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197405
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197454
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785289
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (CID 133197395) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The InChIKey is VQICMDWAYYPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-18(19-7-3-2-4-8-19)26-25(33)29-24-27-22(30-11-13-32-14-12-30)15-23(28-24)31-16-20-9-5-6-10-21(20)17-31/h2-10,15,18H,11-14,16-17H2,1H3,(H2,26,27,28,29,33).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea has a molecular weight of 460.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).