N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine

C23H27N3O2S — CID 145497785

IUPACN-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine
SMILESCSCc1cccc(NC2=NCNC(c3ccccc3OCC3CCCO3)=C2)c1
InChIInChI=1S/C23H27N3O2S/c1-29-15-17-6-4-7-18(12-17)26-23-13-21(24-16-25-23)20-9-2-3-10-22(20)28-14-19-8-5-11-27-19/h2-4,6-7,9-10,12-13,19,24H,5,8,11,14-16H2,1H3,(H,25,26)
InChIKeyQXLISPIUWFGQRK-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.52
Rot. Bonds7

About N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine

N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine (PubChem CID 145497785) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine
PubChem CID145497785
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine
SMILESCSCc1cccc(NC2=NCNC(c3ccccc3OCC3CCCO3)=C2)c1
InChIInChI=1S/C23H27N3O2S/c1-29-15-17-6-4-7-18(12-17)26-23-13-21(24-16-25-23)20-9-2-3-10-22(20)28-14-19-8-5-11-27-19/h2-4,6-7,9-10,12-13,19,24H,5,8,11,14-16H2,1H3,(H,25,26)
InChIKeyQXLISPIUWFGQRK-UHFFFAOYSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[6-[2-(oxolan-2-ylmethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfinamide
CID 145497885
[5-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazol-3-yl]methanol
CID 54847413
4-[5-[2-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
CID 54853365
potassium trifluoro-[2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676632
5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99828041
4-(oxan-2-ylmethoxy)-2,3-dihydro-1H-indole
CID 115074354
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
2-amino-4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119284120

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine?
The IUPAC name of N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine (CID 145497785) is N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine.
What is the SMILES notation for N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine?
The canonical SMILES for N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine is CSCc1cccc(NC2=NCNC(c3ccccc3OCC3CCCO3)=C2)c1.
What is the InChIKey of N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine?
The InChIKey is QXLISPIUWFGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-29-15-17-6-4-7-18(12-17)26-23-13-21(24-16-25-23)20-9-2-3-10-22(20)28-14-19-8-5-11-27-19/h2-4,6-7,9-10,12-13,19,24H,5,8,11,14-16H2,1H3,(H,25,26).
What are the key properties of N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine?
N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine has a molecular weight of 409.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylsulfanylmethyl)phenyl]-6-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-dihydropyrimidin-4-amine is sourced from PubChem (CID 145497785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).