tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate

C32H37N3O3S — CID 59826605

IUPACtert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1cccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)OC(C)(C)C)cc3)Cc3ccco3)ncn2)c1
InChIInChI=1S/C32H37N3O3S/c1-23-9-7-10-25(17-23)18-26-19-29(34-22-33-26)35(21-27-11-8-16-37-27)20-24-12-14-28(15-13-24)39-32(5,6)30(36)38-31(2,3)4/h7-17,19,22H,18,20-21H2,1-6H3
InChIKeyLFXUUACBGCXCMR-UHFFFAOYSA-N
MW543.73 g/mol
LogP7.39
Rot. Bonds10

About tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate

tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 59826605) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate
PubChem CID59826605
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Nametert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1cccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)OC(C)(C)C)cc3)Cc3ccco3)ncn2)c1
InChIInChI=1S/C32H37N3O3S/c1-23-9-7-10-25(17-23)18-26-19-29(34-22-33-26)35(21-27-11-8-16-37-27)20-24-12-14-28(15-13-24)39-32(5,6)30(36)38-31(2,3)4/h7-17,19,22H,18,20-21H2,1-6H3
InChIKeyLFXUUACBGCXCMR-UHFFFAOYSA-N
XLogP7.39
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate with MolForge

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Related Compounds

2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
CID 11533766
tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 22708160
2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 69229278
2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823686
4-[[(6-ethyl-2-methylpyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol
CID 133462156
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290
N-(furan-2-ylmethyl)-3-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 134032635
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
N-(furan-2-ylmethyl)-2-(3-methylphenyl)acetamide
CID 6466784
4-N-(furan-2-ylmethyl)-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858549
5-amino-2-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114090156
2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
CID 22708182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate (CID 59826605) is tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate is Cc1cccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)OC(C)(C)C)cc3)Cc3ccco3)ncn2)c1.
What is the InChIKey of tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The InChIKey is LFXUUACBGCXCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-23-9-7-10-25(17-23)18-26-19-29(34-22-33-26)35(21-27-11-8-16-37-27)20-24-12-14-28(15-13-24)39-32(5,6)30(36)38-31(2,3)4/h7-17,19,22H,18,20-21H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 543.73 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59826605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).