methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate

C26H28N4O5 — CID 90754177

IUPACmethyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate
SMILESCOC(=O)NN=C1CCc2cc(-c3cc(-n4c(=O)cc[nH]c4=O)cc(C(C)(C)C)c3OC)ccc21
InChIInChI=1S/C26H28N4O5/c1-26(2,3)20-14-17(30-22(31)10-11-27-24(30)32)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)28-29-25(33)35-5/h6,8,10-14H,7,9H2,1-5H3,(H,27,32)(H,29,33)
InChIKeyBNDRWWYNRMPFQU-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.51
Rot. Bonds4

About methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate

methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate (PubChem CID 90754177) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate
PubChem CID90754177
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namemethyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate
SMILESCOC(=O)NN=C1CCc2cc(-c3cc(-n4c(=O)cc[nH]c4=O)cc(C(C)(C)C)c3OC)ccc21
InChIInChI=1S/C26H28N4O5/c1-26(2,3)20-14-17(30-22(31)10-11-27-24(30)32)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)28-29-25(33)35-5/h6,8,10-14H,7,9H2,1-5H3,(H,27,32)(H,29,33)
InChIKeyBNDRWWYNRMPFQU-UHFFFAOYSA-N
XLogP3.51
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate?
The IUPAC name of methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate (CID 90754177) is methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate is COC(=O)NN=C1CCc2cc(-c3cc(-n4c(=O)cc[nH]c4=O)cc(C(C)(C)C)c3OC)ccc21.
What is the InChIKey of methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate?
The InChIKey is BNDRWWYNRMPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-26(2,3)20-14-17(30-22(31)10-11-27-24(30)32)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)28-29-25(33)35-5/h6,8,10-14H,7,9H2,1-5H3,(H,27,32)(H,29,33).
What are the key properties of methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate?
methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate has a molecular weight of 476.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]carbamate is sourced from PubChem (CID 90754177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).