3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate

C37H56N4O14S — CID 122690198

IUPAC3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate
SMILESCOc1cc(Cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OC)c1OCCCOS(C)(=O)=O
InChIInChI=1S/C37H56N4O14S/c1-34(2,3)52-30(42)40(31(43)53-35(4,5)6)28-24(22-38-29(39-28)41(32(44)54-36(7,8)9)33(45)55-37(10,11)12)19-23-20-25(48-13)27(26(21-23)49-14)50-17-16-18-51-56(15,46)47/h20-22H,16-19H2,1-15H3
InChIKeyINURVRNTVXATOD-UHFFFAOYSA-N
MW812.94 g/mol
LogP7.18
Rot. Bonds12

About 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate

3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate (PubChem CID 122690198) has the molecular formula C37H56N4O14S and a molecular weight of 812.94 g/mol. Its IUPAC name is 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate
PubChem CID122690198
Molecular FormulaC37H56N4O14S
Molecular Weight812.94 g/mol
Exact Mass812.35
IUPAC Name3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate
SMILESCOc1cc(Cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OC)c1OCCCOS(C)(=O)=O
InChIInChI=1S/C37H56N4O14S/c1-34(2,3)52-30(42)40(31(43)53-35(4,5)6)28-24(22-38-29(39-28)41(32(44)54-36(7,8)9)33(45)55-37(10,11)12)19-23-20-25(48-13)27(26(21-23)49-14)50-17-16-18-51-56(15,46)47/h20-22H,16-19H2,1-15H3
InChIKeyINURVRNTVXATOD-UHFFFAOYSA-N
XLogP7.18
TPSA208.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122690189
tert-butyl N-[5-methoxy-3-(methylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774562
tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175788840
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
(4,5-dimethoxy-2-nitrophenyl)methyl N-[4-amino-5-[[3,5-dimethoxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]pyrimidin-2-yl]carbamate
CID 85470618
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774479
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate (CID 122690198) is 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate is COc1cc(Cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OC)c1OCCCOS(C)(=O)=O.
What is the InChIKey of 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate?
The InChIKey is INURVRNTVXATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N4O14S/c1-34(2,3)52-30(42)40(31(43)53-35(4,5)6)28-24(22-38-29(39-28)41(32(44)54-36(7,8)9)33(45)55-37(10,11)12)19-23-20-25(48-13)27(26(21-23)49-14)50-17-16-18-51-56(15,46)47/h20-22H,16-19H2,1-15H3.
What are the key properties of 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate?
3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate has a molecular weight of 812.94 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate is sourced from PubChem (CID 122690198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).