1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C26H30N6O2S — CID 100777757

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C26H30N6O2S/c35-26(27-11-13-31-14-16-33-17-15-31)30-25-28-23(18-24(29-25)34-22-8-2-1-3-9-22)32-12-10-20-6-4-5-7-21(20)19-32/h1-9,18H,10-17,19H2,(H2,27,28,29,30,35)
InChIKeyAYPLUFVGLWWFTH-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.45
Rot. Bonds7

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777757) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777757
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C26H30N6O2S/c35-26(27-11-13-31-14-16-33-17-15-31)30-25-28-23(18-24(29-25)34-22-8-2-1-3-9-22)32-12-10-20-6-4-5-7-21(20)19-32/h1-9,18H,10-17,19H2,(H2,27,28,29,30,35)
InChIKeyAYPLUFVGLWWFTH-UHFFFAOYSA-N
XLogP3.45
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777893
1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100782018
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802
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-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779480
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 100777757) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is AYPLUFVGLWWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c35-26(27-11-13-31-14-16-33-17-15-31)30-25-28-23(18-24(29-25)34-22-8-2-1-3-9-22)32-12-10-20-6-4-5-7-21(20)19-32/h1-9,18H,10-17,19H2,(H2,27,28,29,30,35).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 490.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).