N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide

C21H25N5O3 — CID 143566072

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(OC(C)c2ccncn2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C21H25N5O3/c1-13(16-5-8-24-12-25-16)28-17-9-14(20(27)26-19(22)6-7-23-4)10-18-15(17)11-21(2,3)29-18/h5-10,12-13,23H,11H2,1-4H3,(H2,22,26,27)/b7-6-
InChIKeyCQKQMJCTPSMDRX-SREVYHEPSA-N
MW395.46 g/mol
LogP2.56
Rot. Bonds6

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide (PubChem CID 143566072) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
PubChem CID143566072
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(OC(C)c2ccncn2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C21H25N5O3/c1-13(16-5-8-24-12-25-16)28-17-9-14(20(27)26-19(22)6-7-23-4)10-18-15(17)11-21(2,3)29-18/h5-10,12-13,23H,11H2,1-4H3,(H2,22,26,27)/b7-6-
InChIKeyCQKQMJCTPSMDRX-SREVYHEPSA-N
XLogP2.56
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide (CID 143566072) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide is CN/C=C\C(N)=N\C(=O)c1cc(OC(C)c2ccncn2)c2c(c1)OC(C)(C)C2.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The InChIKey is CQKQMJCTPSMDRX-SREVYHEPSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(16-5-8-24-12-25-16)28-17-9-14(20(27)26-19(22)6-7-23-4)10-18-15(17)11-21(2,3)29-18/h5-10,12-13,23H,11H2,1-4H3,(H2,22,26,27)/b7-6-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2,2-dimethyl-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 143566072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).