(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

C31H40N6O11 — CID 85470618

IUPAC(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
SMILESCOc1cc(COC(=O)Nc2ncc(Cc3cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c3)c(N)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C31H40N6O11/c1-31(2,3)48-29(38)33-9-8-10-46-26-24(44-6)12-18(13-25(26)45-7)11-19-16-34-28(35-27(19)32)36-30(39)47-17-20-14-22(42-4)23(43-5)15-21(20)37(40)41/h12-16H,8-11,17H2,1-7H3,(H,33,38)(H3,32,34,35,36,39)
InChIKeyDLKLVHULVDZLCY-UHFFFAOYSA-N
MW672.69 g/mol
LogP4.63
Rot. Bonds15

About (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

(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 (PubChem CID 85470618) has the molecular formula C31H40N6O11 and a molecular weight of 672.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID85470618
Molecular FormulaC31H40N6O11
Molecular Weight672.69 g/mol
Exact Mass672.28
IUPAC Name(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
SMILESCOc1cc(COC(=O)Nc2ncc(Cc3cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c3)c(N)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C31H40N6O11/c1-31(2,3)48-29(38)33-9-8-10-46-26-24(44-6)12-18(13-25(26)45-7)11-19-16-34-28(35-27(19)32)36-30(39)47-17-20-14-22(42-4)23(43-5)15-21(20)37(40)41/h12-16H,8-11,17H2,1-7H3,(H,33,38)(H3,32,34,35,36,39)
InChIKeyDLKLVHULVDZLCY-UHFFFAOYSA-N
XLogP4.63
TPSA217.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158177973
2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
CID 158566993
(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 101253111
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(COC(=O)Nc2ncc(Cc3cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c3)c(N)n2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (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?
The InChIKey is DLKLVHULVDZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O11/c1-31(2,3)48-29(38)33-9-8-10-46-26-24(44-6)12-18(13-25(26)45-7)11-19-16-34-28(35-27(19)32)36-30(39)47-17-20-14-22(42-4)23(43-5)15-21(20)37(40)41/h12-16H,8-11,17H2,1-7H3,(H,33,38)(H3,32,34,35,36,39).
What are the key properties of (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?
(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 has a molecular weight of 672.69 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 85470618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).