1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C24H27N5O2S — CID 56554744

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H27N5O2S/c1-17-13-21(32-24-25-10-4-11-26-24)7-8-22(17)28-23(31)27-14-20(30)16-29-12-9-18-5-2-3-6-19(18)15-29/h2-8,10-11,13,20,30H,9,12,14-16H2,1H3,(H2,27,28,31)
InChIKeyJOIFDNIUZROPIJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.48
Rot. Bonds7

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554744) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554744
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H27N5O2S/c1-17-13-21(32-24-25-10-4-11-26-24)7-8-22(17)28-23(31)27-14-20(30)16-29-12-9-18-5-2-3-6-19(18)15-29/h2-8,10-11,13,20,30H,9,12,14-16H2,1H3,(H2,27,28,31)
InChIKeyJOIFDNIUZROPIJ-UHFFFAOYSA-N
XLogP3.48
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136133
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136132
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 60586475
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425
1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
CID 146147754
N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
CID 60569569
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554744) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is JOIFDNIUZROPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-17-13-21(32-24-25-10-4-11-26-24)7-8-22(17)28-23(31)27-14-20(30)16-29-12-9-18-5-2-3-6-19(18)15-29/h2-8,10-11,13,20,30H,9,12,14-16H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 449.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).