1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C25H34N6OS — CID 100778250

IUPAC1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C25H34N6OS/c33-25(26-17-21-10-7-15-32-21)29-24-27-22(30-12-5-1-2-6-13-30)16-23(28-24)31-14-11-19-8-3-4-9-20(19)18-31/h3-4,8-9,16,21H,1-2,5-7,10-15,17-18H2,(H2,26,27,28,29,33)/t21-/m0/s1
InChIKeyPRCAZHKLFVLJAG-NRFANRHFSA-N
MW466.66 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778250) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778250
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC Name1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C25H34N6OS/c33-25(26-17-21-10-7-15-32-21)29-24-27-22(30-12-5-1-2-6-13-30)16-23(28-24)31-14-11-19-8-3-4-9-20(19)18-31/h3-4,8-9,16,21H,1-2,5-7,10-15,17-18H2,(H2,26,27,28,29,33)/t21-/m0/s1
InChIKeyPRCAZHKLFVLJAG-NRFANRHFSA-N
XLogP3.89
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.89
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-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254512
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778160
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254564
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 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) is 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is PRCAZHKLFVLJAG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N6OS/c33-25(26-17-21-10-7-15-32-21)29-24-27-22(30-12-5-1-2-6-13-30)16-23(28-24)31-14-11-19-8-3-4-9-20(19)18-31/h3-4,8-9,16,21H,1-2,5-7,10-15,17-18H2,(H2,26,27,28,29,33)/t21-/m0/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 466.66 g/mol, XLogP of 3.89, 5 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-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).