tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate

C32H31Cl2N7O7 — CID 90437500

IUPACtert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4NC(=O)OC(C)(C)C)nc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1Cl
InChIInChI=1S/C32H31Cl2N7O7/c1-32(2,3)48-30(42)37-22-12-7-6-11-21(22)36-29-35-15-19-17-39(27-25(33)23(46-4)14-24(47-5)26(27)34)31(43)40(28(19)38-29)16-18-9-8-10-20(13-18)41(44)45/h6-15H,16-17H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyAKFHPQNCJLWXPV-UHFFFAOYSA-N
MW696.55 g/mol
LogP7.95
Rot. Bonds9

About tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate

tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate (PubChem CID 90437500) has the molecular formula C32H31Cl2N7O7 and a molecular weight of 696.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
PubChem CID90437500
Molecular FormulaC32H31Cl2N7O7
Molecular Weight696.55 g/mol
Exact Mass695.17
IUPAC Nametert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4NC(=O)OC(C)(C)C)nc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1Cl
InChIInChI=1S/C32H31Cl2N7O7/c1-32(2,3)48-30(42)37-22-12-7-6-11-21(22)36-29-35-15-19-17-39(27-25(33)23(46-4)14-24(47-5)26(27)34)31(43)40(28(19)38-29)16-18-9-8-10-20(13-18)41(44)45/h6-15H,16-17H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyAKFHPQNCJLWXPV-UHFFFAOYSA-N
XLogP7.95
TPSA161.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.55
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate (CID 90437500) is tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4NC(=O)OC(C)(C)C)nc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?
The InChIKey is AKFHPQNCJLWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N7O7/c1-32(2,3)48-30(42)37-22-12-7-6-11-21(22)36-29-35-15-19-17-39(27-25(33)23(46-4)14-24(47-5)26(27)34)31(43)40(28(19)38-29)16-18-9-8-10-20(13-18)41(44)45/h6-15H,16-17H2,1-5H3,(H,37,42)(H,35,36,38).
What are the key properties of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?
tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate has a molecular weight of 696.55 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate is sourced from PubChem (CID 90437500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).