1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

C21H28N6OS — CID 100776767

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H28N6OS/c1-28-13-9-22-21(29)25-20-23-18(26-10-4-5-11-26)14-19(24-20)27-12-8-16-6-2-3-7-17(16)15-27/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H2,22,23,24,25,29)
InChIKeyMYUHJBWVVLYSRL-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 100776767) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
PubChem CID100776767
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H28N6OS/c1-28-13-9-22-21(29)25-20-23-18(26-10-4-5-11-26)14-19(24-20)27-12-8-16-6-2-3-7-17(16)15-27/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H2,22,23,24,25,29)
InChIKeyMYUHJBWVVLYSRL-UHFFFAOYSA-N
XLogP2.57
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100776765
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783277
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785623
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778250
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (CID 100776767) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is MYUHJBWVVLYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-28-13-9-22-21(29)25-20-23-18(26-10-4-5-11-26)14-19(24-20)27-12-8-16-6-2-3-7-17(16)15-27/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H2,22,23,24,25,29).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 412.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 100776767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).